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ArbeitsberichtNAB 12-52

Nationale Genossenschaftfür die Lagerung

radioaktiver Abfälle

Hardstrasse 73CH-5430 Wettingen

Telefon 056-437 11 11

www.nagra.ch

November 2014

T. ThoenenPaul Scherrer Institute

Speciation Calculations Supporting the Sorption Data Bases for

Argillaceous Rocks and Bentonite for the Provisional safety Analyses

for SGT-E2

ArbeitsberichtNAB 12-52

Nationale Genossenschaftfür die Lagerung

radioaktiver Abfälle

Hardstrasse 73CH-5430 Wettingen

Telefon 056-437 11 11

www.nagra.ch

KEYWORDS

radionuclides, aqueous speciation, sorption

November 2014

T. ThoenenPaul Scherrer Institute

Speciation Calculations Supporting the Sorption Data Bases for

Argillaceous Rocks and Bentonite for the Provisional safety Analyses

for SGT-E2

Nagra Working Reports concern work in progress that may have had limited review. They are

intended to provide rapid dissemination of information. The viewpoints presented and

conclusions reached are those of the author(s) and do not necessarily represent those of

Nagra.

"Copyright © 2014 by Nagra, Wettingen (Switzerland) / All rights reserved.

All parts of this work are protected by copyright. Any utilisation outwith the remit of the

copyright law is unlawful and liable to prosecution. This applies in particular to translations,

storage and processing in electronic systems and programs, microfilms, reproductions, etc."

I NAGRA NAB 12-52

Table of Contents

Table of Contents ........................................................................................................................... I

List of Tables ................................................................................................................................. II

1 Summary ................................................................................................................. 1

2 Speciation Calculations for Porewaters of Different Host Rocks and Bentonite .................................................................................................................. 3

3 Thermodynamic Data ......................................................................................... 243 3.1 Thermodynamic Data from the PSI/Nagra TDB 12/07 ........................................ 243 3.2 Thermodynamic Data for Elements not Contained in the

PSI/Nagra TDB 12/07........................................................................................... 289

4 References ............................................................................................................ 309

NAGRA NAB 12-52 II

List of Tables

Tab. 2-0: List of the roots of the filenames used for the speciation calculations. ............... 5

Listing 2-1: Template for the input files for OPA-BD-ref, OPA-BD-hpc, and OPA-BD-lpc. ....................................................................................................... 6

Listing 2-2: Template for the input files for OPA-BD-hs. ...................................................... 7

Listing 2-3: Template for the input files for EFF-ref-ls. ......................................................... 8

Listing 2-4: Template for the input files for EFF-ls-lcl. .......................................................... 9

Listing 2-5: Template for the input files for EFF-ls-hsf. ....................................................... 10

Listing 2-6: Template for the input files for EFF-ls-hpc. ...................................................... 11

Listing 2-7: Template for the input files for MARL-ref, MARL-hpc, MARL-lpc, and MARL-lpe. ........................................................................................................ 12

Listing 2-8: Template for the input files for MARL-hs. ....................................................... 13

Listing 2-9: Template for the input files for BPW_18_ls. .................................................... 14

Listing 2-10: Template for the input files for BPW_22_ls. .................................................... 14

Listing 2-11: Template for the input files for BPW_22_ls_a. ................................................. 15

Listing 2-12: Template for the inputfiles for BPW_25_hs. ..................................................... 15

Listing 2-13: Template for the input files for BPW_25_hs_a. ................................................ 16

Listing 2-14: Template for the input files for BPW_10000. ................................................... 16

Listing 2-15: Template for the input files for IllitePuy_70, IllitePuy, IllitePuy_75, IlliteEFF_731, IlliteEFF_725, IlliteEFF_709, IlliteEFF_68, IlliteMARL_747, IlliteMARL_746, IlliteMARL_701, IlliteMARL_795, IlliteMARL_716, montBENT_707, montBENT_727, montBENT_728, montBENT_708, montBENT_710, and montBENT_779. ................................ 17

Tab. 2-1: Output files for the speciation calculations of radionuclides in porewaters of Opalinus Clay and 'Brauner Dogger'. ............................................................ 19

Tab. 2-2: Output files for the speciation calculations of radionuclides in porewaters of the Effingen Member calcareous marl and limestone sequences. ................. 21

Tab. 2-3: Output files for the speciation calculations of radionuclides in porewaters of the Helvetic marls. ........................................................................................ 23

Tab. 2-4: Output files for the speciation calculations of radionuclides in porewaters of MX-80 bentonite. .......................................................................................... 24

Tab. 2-5: Output files for the speciation calculations of the radionuclides for which source data have been selected in 0.1 M NaClO4 (in the presence of 4 × 10-5 M SiTOT) at the different pH values of the porewaters for Opalinus Clay and 'Brauner Dogger'................................................................................. 26

Tab. 2-6: Output files for the speciation calculations of the radionuclides for which source data have been selected in 0.1 M NaClO4 (in the presence of 4 × 10-5 M SiTOT) at the different pH values of the porewaters for the Effingen Member.............................................................................................................. 27

III NAGRA NAB 12-52

Tab. 2-7: Output files for the speciation calculations of the radionuclides for which source data have been selected in 0.1 M NaClO4 (in the presence of 4 × 10-5 M SiTOT) at the different pH values of the porewaters for the Helvetic marls. ................................................................................................................. 28

Tab. 2-8: Output files for the speciation calculations of the radionuclides for which source data have been selected in 0.1 M NaClO4 (in the presence of 4 × 10-5 M SiTOT) at the different pH values of the porewaters for MX-80 bentonite. ........................................................................................................... 29

Tab. 2-9: Speciation in porewaters of Opalinus Clay and 'Brauner Dogger'. ................... 30

Tab. 2-10: Speciation in porewaters of the Effingen Member calcareous marl and limestone sequences. ......................................................................................... 71

Tab. 2-11: Speciation in porewaters of the Helvetic marls. .............................................. 112

Tab. 2-12: Speciation in MX-80 bentonite porewaters. .................................................... 152

Tab. 2-13: Speciation for the radionuclides for which source data have been selected in 0.1 M NaClO4 (in the presence of 4 × 10-5 M SiTOT) at the different pH values of the porewaters for Opalinus Clay and 'Brauner Dogger'. The speciation for Tc(IV) and U(VI) is listed in Tab. 2-13a. ................................. 204

Tab. 2-13a: Speciation for Tc(IV) and U(VI) for which source data have been selected in 0.1 M NaClO4 (in the presence of 4 × 10-5 M SiTOT) at the different pH values of the porewaters for Opalinus Clay and 'Brauner Dogger'. The speciation for the remaining radionuclides is listed in Tab. 2-13. ................................................................................................................. 209

Tab. 2-14: Speciation for the radionuclides for which source data have been selected in 0.1 M NaClO4 (in the presence of 4 × 10-5 M SiTOT) at the different pH values of porewaters for the Effingen Member. The speciation for Tc(IV) and U(VI) is listed in Tab. 2-14a. .................................................................... 212

Tab. 2-14a: Speciation for Tc(IV) and U(VI) for which source data have been selected in 0.1 M NaClO4 (in the presence of 4 × 10-5 M SiTOT) at the different pH values of porewaters for the Effingen Member. The speciation for the remaining radionuclides is listed in Tab. 2-14. ................... 218

Tab. 2-15: Speciation for the radionuclides for which source data have been selected in 0.1 M NaClO4 (in the presence of 4 × 10-5 M SiTOT) at the different pH values of pore-waters for the Helvetic marls. The speciation for Tc(IV) and U(VI) is listed in Tab. 2-15a. .................................................................... 221

Tab. 2-15a: Speciation for U(VI) for which source data have been selected in 0.1 M NaClO4 (in the presence of 4 × 10-5 M SiTOT) at the different pH values of pore-waters for the Helvetic marls. The speciation for the remaining radionuclides is listed in Tab. 2-15. ................................................................. 228

Tab. 2-16: Speciation for the radionuclides for which source data have been selected in 0.1 M NaClO4 (in the presence of 4 × 10-5 M SiTOT) at the different pH values of porewaters for MX-80 bentonite. The speciation for Tc(IV) and U(VI) is listed in Tab. 2-16a. ........................................................................... 230

Tab. 2-16a: Speciation for Tc(IV) and U(VI) for which source data have been selected in 0.1 M NaClO4 (in the presence of 4 × 10-5 M SiTOT) at the different pH values of porewaters for MX-80 bentonite. The speciation for the remaining radionuclides is listed in Tab. 2-16. .................................... 239

NAGRA NAB 12-52 IV

Tab. 3-1: Data files used in the speciation calculations with PHREEQC. ...................... 244

Listing 3-1: The Phreeqc version of the PSI/Nagra Thermochemical Database Version 12/07 used in the speciation calculations. ....................................................... 247

Listing 3-2: Thermodynamic data for Be in PHREEQC format. ........................................ 290

Listing 3-3: Thermodynamic data for Co in PHREEQC format. ........................................ 293

Listing 3-4: Thermodynamic data for Ag in PHREEQC format. ........................................ 297

Listing 3-5: Thermodynamic data for Sm in PHREEQC format. ....................................... 300

Listing 3-6: Thermodynamic data for Ho in PHREEQC format. ........................................ 303

Listing 3-7: Thermodynamic data for Pb in PHREEQC format. ........................................ 306

Listing 3-8: Thermodynamic data for Pa in PHREEQC format.......................................... 308

1 NAGRA NAB 12-52

1 Summary This report documents the speciation calculations that were made to support the sorption data bases for argillaceous rocks and bentonite for the provisional safety analyses for SGT-E2 (Baeyens et al. 2014).

Speciation calculations were carried out for Be(II), Co(II), Ni(II), Se(-II), Zr(IV), Nb(V), Tc(IV), Pd(II), Ag(I), Sn(IV), Sm(III), Eu(III), Ho(III), Pb(II), Ra(II), Th(IV), Pa(V), U(IV, V, VI), Np(IV), Pu(III, IV, V, VI), Am(III), and Cm(III) in porewaters for Opalinus Clay and 'Brauner Dogger', the Effingen Member, Helvetic marls, and MX-80 bentonite.

For the selection of source sorption values from experiments with illite, speciation calculations were also made for several radionuclides in 0.1 M NaClO4 at the different pH values of the hostrock and bentonite porewaters.

Chapter 2 describes how the speciation calculations were carried out with the PHREEQC code, provides templates for creating the necessary input files, lists the names of the output files that were produced, and compiles the resulting speciations.

Chapter 3 describes the structure of the data files and lists all thermodynamic data used in the speciation calculations.

The information contained in this report is needed to reproduce all considered speciation calculations.

3 NAGRA NAB 12-52

2 Speciation Calculations for Porewaters of Different Host Rocks and Bentonite

Speciation calculations were carried out with the code PHREEQC (Parkhurst & Appelo 1999), version 2.12.1-669 for Mac OS X, using the Davies equation for activity coefficients of charged aqueous species:

log10 g i = −Azi2 I

1+ I− 0.3I

where gi is the activity coefficient of species i, A a constant (0.510 kg1/2 . mol-1/2 at 298.15 K and 0.1 MPa), zi the ionic charge of species i and I the ionic strength of the aqueous solution. Activity coefficients of neutral species were assumed to be equal to one.

The speciation calculations were performed as follows: A trace amount of 10-8 mol/kgH2O of a specific radionuclide (the speciation of each radionuclide was calculated separately) was added to the composition of the water under consideration and the speciation was calculated.

In the case of Se, Tc, Sn, Pa, Np, and Am, which exist in more than one redox state, the speciation calculations for these elements were redox decoupled, i.e., only one redox state was considered.

For speciation calculations, PHREEQC needs an input file, which controls the calculation procedure and where information on the water composition is stored, as well as a data file, which contains the required thermodynamic data (in specific cases, thermodynamic data can also be added to the input file). The output of the calculations is directed to an output file.

The roots of the filenames used for the speciation calculations and the porewater variants they refer to are listed in Tab. 2-0.

Templates for generating the input files for speciation in the porewaters for Opalinus Clay and 'Brauner Dogger' (see Tab. 3.8 in Baeyens et al. (2014) for the porewater compositions) are given in Listings 2-1 and 2-2, and the names of the corresponding output files are given in Tab. 2-1. The resulting radionuclide speciations are compiled in Tab. 2-9.

Templates for generating the input files for speciation in the porewaters for the Effingen Member (see Tab. 3.9 in Baeyens et al. (2014) for the porewater compositions) are given in Listings 2-3 through 2-6, and the names of the corresponding output files are given in Tab. 2-2. The resulting radionuclide speciations are compiled in Tab. 2-10.

Templates for generating the input files for speciation in the porewaters for the Helvetic marls (see Tab. 3.10 in Baeyens et al. (2014) for the porewater compositions) are given in Listings 2-7 and 2-8, and the names of the corresponding output files are given in Tab. 2-3. The resulting radionuclide speciations are compiled in Tab. 2-11.

Templates for generating the input files for speciation in the porewaters for MX-80 bentonite (see Tab. 8.2 in Baeyens et al. (2014) for the porewater compositions) are given in Listings 2-9 through 2-14, and the names of the corresponding output files are given in Tab. 2-4. The resulting radionuclide speciations are compiled in Tab. 2-12.

NAGRA NAB 12-52 4

For the selection of source sorption values from experiments with illite, speciation calculations were also made for radionuclides in 0.1 M NaClO4 (in the presence of 4 × 10-5 M SiTOT) at the different pH values of the hostrock and bentonite porewaters. The pH values were set by adding appropriate amounts of NaOH or HCl. Note that these calculations were made in molal units, assuming that they are equal to molar units at these low concentrations.

A template for generating the input files for these calculations is given in Listing 2-15.

The names of the output files for the calculations at the pH values of the porewaters for Opalinus Clay and 'Brauner Dogger' are given in Tab. 2-5, and the resulting radionuclide speciations are compiled in Tab. 2-13.

The names of the output files for the calculations at the pH values of the Effingen Member porewaters are given in Tab. 2-6, and the resulting radionuclide speciations are compiled in Tab. 2-14.

The names of the output files for the calculations at the pH values of the porewaters for the Helvetic marls are given in Tab. 2-7, and the resulting radionuclide speciations are compiled in Tab. 2-15.

The names of the output files for the calculations at the pH values of the bentonite porewaters are given in Tab. 2-8, and the resulting radionuclide speciations are compiled in Tab. 2-16.

The thermodynamic data and the structure of the data files are discussed in Chapter 3.

5 NAGRA NAB 12-52

Tab. 2-0: List of the roots of the filenames used for the speciation calculations.

Host rock or bentonite

Porewater variant in Baeyens et al. (2014)

pH Root of filename for speciation in porewaters

Root of filename for speciation in 0.1 M NaClO4 with pH of porewaters

Opalinus Clay 'Brauner Dogger' Reference 7.20 OPA-BD-ref IllitePuy

Opalinus Clay 'Brauner Dogger' High pCO2 7.00 OPA-BD-hpc IllitePuy_70

Opalinus Clay 'Brauner Dogger' Low pCO2 7.50 OPA-BD-lpc IllitePuy_75

Opalinus Clay 'Brauner Dogger' High salinity 7.01 OPA-BD-hs --

Effingen Member Reference 7.31 EFF-ref-ls IlliteEFF_731

Effingen Member Lowest Cl 7.09 EFF-ls-lcl IlliteEFF_709

Effingen Member High SO4 7.25 EFF-ls-hsf IlliteEFF_725

Effingen Member High pCO2 (low-pH) 6.80 EFF-ls-hpc IlliteEFF_68

Helvetic Marls Na-Cl "Base-case" 7.47 MARL-ref IlliteMARL_747

Helvetic Marls Na-Cl High pCO2

7.01 MARL-hpc IlliteMARL_701

Helvetic Marls Na-Cl Low pCO2 7.95 MARL-lpc IlliteMARL_795

Helvetic Marls Na-Cl Low pε 7.46 MARL-lpe IlliteMARL_746

Helvetic Marls High- Na-Cl 7.16 MARL-hs IlliteMARL_716

MX-80 bentonite High pCO2 7.07 BPW_18_ls montBENT_707

MX-80 bentonite Reference 7.27 BPW_22_ls montBENT_727

MX-80 bentonite High porosity 7.28 BPW_22_ls_a montBENT_728

MX-80 bentonite High salinity 7.08 BPW_25_hs montBENT_708

MX-80 bentonite High salinity and high porosity 7.10 BPW_25_hs_a montBENT_710

MX-80 bentonite Low pCO2 7.79 BPW_10000 montBENT_779

NAGRA NAB 12-52 6

Listing 2-1: Template for the input files for OPA-BD-ref, OPA-BD-hpc, and OPA-BD-lpc. Places, where adjustments have to be made, are shaded.

TITLE Pore water OPA/BD # OPA-BD-ref: Reference pore water OPA/BD, NAB 09-14: p.19, Tab. 6-2, Appendix 1 # OPA-BD-hpc: High pCO2 version OPA/BD, NAB 09-14: p.19, Tab. 6-4, Appendix 3 # OPA-BD-lpc: Low pCO2 version OPA/BD, NAB 09-14: p.19, Tab. 6-4, Appendix 3 # FLUORITE Saturation! # If needed, insert data for Be (see Listing 3-2) # If needed, insert data for Co (see Listing 3-3) # If needed, insert data for Ag (see Listing 3-4) # If needed, insert data for Sm (see listing 3-5) # If needed, insert data for Ho (see Listing 3-6) # If needed, insert data for Pb (see Listing 3-7) # If needed, insert data for Pa (see Listing 3-8) # add ion exchange equilibria from PhreeqC default data base EXCHANGE_MASTER_SPECIES X X- EXCHANGE_SPECIES X- = X- log_k 0.0 Na+ + X- = NaX log_k 0.0 -gamma 4.0 0.075 K+ + X- = KX # log_k 0.70 # Appelo & Postma 1993 log_k 0.95 # adjusted -gamma 3.5 0.015 Ca+2 + 2X- = CaX2 log_k 0.80 # Appelo & Postma 1993 -gamma 5.0 0.165 Mg+2 + 2X- = MgX2 log_k 0.60 # Appelo & Postma 1993 -gamma 5.5 0.2 Sr+2 + 2X- = SrX2 log_k 0.91 # Appelo & Postma 1993 -gamma 5.26 0.121 SOLUTION 1 OPA # Pearson 2002 NIB 01-13, Tab. 9 pe 4.0 # initial value only redox pe temp 25.0 -units mol/kgw pH 7.0 charge Cl 0.16 S 0.019 # 0.024-celestite(0.005) = 0.019 initial Na 0.198 # charge balance initial: Cl+2*SO4 Ra 1.0e-08 # Replace with any other element of interest EXCHANGE 1 measured exchanger # NIB 01-13, Tab 3, 613.48m NaX 0.520 KX 0.084 MgX2 0.149 CaX2 0.237 # SrX2 0.010 # use celestite saturation instead EQUILIBRIUM_PHASES 1 CO2(g) -2.2 1.0 # OPA-BD-ref # CO2(g) -1.8 1.0 # OPA-BD-hpc # CO2(g) -2.8 1.0 # OPA-BD-lpc Calcite 0.0 1.0 Dolomite(ord) 0.0 1.0 Quartz 0.0 1.0 Celestite 0.0 1.0 Siderite 0.0 1.0 Pyrite 0.0 1.0 Fluorite 0.0 1.0 # possibility to include fluoride

END

7 NAGRA NAB 12-52

Listing 2-2: Template for the input files for OPA-BD-hs. Places, where adjustments have to be made, are shaded.

TITLE Pore water OPA/BD: High-salinity version based on Mont Russlin # OPA-BD-hs: High-salinity version OPA/BD, NAB 09-14: p.22, Tab. 6-3, Appendix 2 # FLUORITE Saturation! # If needed, insert data for Be (see Listing 3-2) # If needed, insert data for Co (see Listing 3-3) # If needed, insert data for Ag (see Listing 3-4) # If needed, insert data for Sm (see listing 3-5) # If needed, insert data for Ho (see Listing 3-6) # If needed, insert data for Pb (see Listing 3-7) # If needed, insert data for Pa (see Listing 3-8) SOLUTION 1 OPA_MontRusslin # Koroleva&Mazurek 2009 Mont Terri TN 2006-24 # sample NT-7, squeezing CIEMAT + BGS Analyses pe 4.0 # initial value only redox pe temp 25.0 -units mol/kgw pH 7.0 Cl 0.644 charge # 22.8 g/l S 0.0291 # initial SO4/Cl ratio of 0.045 Na 0.5273 K 0.00177 Ca 0.05928 Mg 0.03522 Sr 0.00097 Ra 1.0e-08 # Replace with any other element of interest EQUILIBRIUM_PHASES 1 CO2(g) -2.5 Calcite 0.0 Dolomite(ord) 0.0 Quartz 0.0 Celestite 0.0 Siderite 0.0 Pyrite 0.0 Gypsum 0.0 0.0 Fluorite 0.0 1.0 # option to include fluoride

END

NAGRA NAB 12-52 8

Listing 2-3: Template for the input files for EFF-ref-ls. Places, where adjustments have to be made, are shaded.

TITLE Pore water EFF: Low-salinity reference # EFF-ref-ls: Low-salinity reference EFF, NAB 09-13: p.26/27, Tab. 7-8, Appendix 1 # Modified by TT44: Initial Solution 1 in mol/kgw instead of mg/L # FLUORITE Saturation! # If needed, insert data for Be (see Listing 3-2) # If needed, insert data for Co (see Listing 3-3) # If needed, insert data for Ag (see Listing 3-4) # If needed, insert data for Sm (see listing 3-5) # If needed, insert data for Ho (see Listing 3-6) # If needed, insert data for Pb (see Listing 3-7) # If needed, insert data for Pa (see Listing 3-8) SOLUTION 1 Low_S # 1st extract from OFT-13 pH 7.25 # average of extracts #2-5 pe 4.0 # initial value only temp 25.0 -units mol/kgw C(4) 4.233903534794e-04 Ca 7.026536669566e-02 Cl 5.658779564683e-01 K 1.987849342991e-03 Mg 3.553980627879e-02 Na 3.740674639575e-01 S 1.250076074058e-02 Si 1.741580815552e-04 Sr 1.811670357401e-03 Ra 1.0e-08 # Replace with any other element of interest EQUILIBRIUM_PHASES Dolomite(ord) 0.0 1.0 Calcite 0.0 1.0 Celestite 0.0 1.0 Quartz 0.0 1.0 Siderite 0.0 1.0 Pyrite 0.0 1.0 Fluorite 0.0 1.0 # option to include fluoride SAVE SOLUTION 1 END

9 NAGRA NAB 12-52

Listing 2-4: Template for the input files for EFF-ls-lcl. Places, where adjustments have to be made, are shaded. Note that an initial concentration of 2.40E-08 mol/kgH2O is needed for the radionuclide of interest in order to obtain a concentration of 1.0E-08 mol/kgH2O in the final solution.

TITLE Pore water EFF: Lowest-chloride variant # EFF-ls-lcl: Low-salinity, lowest-Cl variant, NAB 09-13: p.37/38, Tab. 9-1, Append. 3 # Modified by TT44: Initial Solution 1 in mol/kgw instead of mg/L # FLUORITE Saturation! # If needed, insert data for Be (see Listing 3-2) # If needed, insert data for Co (see Listing 3-3) # If needed, insert data for Ag (see Listing 3-4) # If needed, insert data for Sm (see listing 3-5) # If needed, insert data for Ho (see Listing 3-6) # If needed, insert data for Pb (see Listing 3-7) # If needed, insert data for Pa (see Listing 3-8) SOLUTION 1 Low_S # 1st extract from OFT-13 pH 7.25 # average of extracts #2-5 pe 4.0 # initial value only temp 25.0 -units mol/kgw Na 3.740666927953e-01 K 1.987845244923e-03 Mg 3.553973301138e-02 Ca 7.026522183947e-02 Sr 1.811666622535e-03 Cl 5.626113354888e-01 S 1.250073496953e-02 C(4) 3.819685115846e-03 Ra 2.40057088487155E-08 # Replace with any other element of interest SAVE SOLUTION 1 SOLUTION 2 pure water pH 7.0 charge pe 4.0 # not used -units mg/L SAVE SOLUTION 2 USE SOLUTION 1 USE SOLUTION 2 MIX 3 # mix 1:1.4 with pure water 1 1.0 2 1.4 SAVE SOLUTION 3 END USE SOLUTION 3 EQUILIBRIUM_PHASES Dolomite(ord) 0.0 1.0 Calcite 0.0 1.0 Celestite 0.0 1.0 Quartz 0.0 1.0 Siderite 0.0 1.0 Pyrite 0.0 1.0 Fluorite 0.0 1.0 # option to include fluoride SAVE SOLUTION 3 END

NAGRA NAB 12-52 10

Listing 2-5: Template for the input files for EFF-ls-hsf. Places, where adjustments have to be made, are shaded.

TITLE Pore water EFF: Low-salinity, high-sulphate variant # EFF-ls-hsf: Low-sal., high-sulph. variant, NAB 09-13: p.39, Tab. 9-1, Append. 4 # Modified by TT44: Initial Solution 1 in mol/kgw instead of mg/L # FLUORITE Saturation! # If needed, insert data for Be (see Listing 3-2) # If needed, insert data for Co (see Listing 3-3) # If needed, insert data for Ag (see Listing 3-4) # If needed, insert data for Sm (see listing 3-5) # If needed, insert data for Ho (see Listing 3-6) # If needed, insert data for Pb (see Listing 3-7) # If needed, insert data for Pa (see Listing 3-8) SOLUTION 1 High_SO4 # 1st extract from OFT-13 pH 7.25 # average of extracts #2-5 pe 4.0 # initial value temp 25.0 -units mol/kgw Na 3.747252645887e-01 K 1.991344991981e-03 Mg 2.639480218799e-02 Ca 3.466841650872e-02 Sr 2.979942309868e-04 Cl 4.448485125773e-01 S 2.687283997524e-02 C(4) 8.910120979861e-04 Si 1.749278010106e-04 Ra 1.0e-08 # Replace with any other element of interest SAVE SOLUTION 1 EQUILIBRIUM_PHASES 1 Dolomite(ord) 0.0 1.0 Calcite 0.0 1.0 Celestite 0.0 1.0 Quartz 0.0 1.0 Gypsum 0.0 1.0 Siderite 0.0 1.0 Pyrite 0.0 1.0 Fluorite 0.0 1.0 # option to include fluoride SAVE SOLUTION 1 END

11 NAGRA NAB 12-52

Listing 2-6: Template for the input files for EFF-ls-hpc. Places, where adjustments have to be made, are shaded.

TITLE Pore water EFF: Low-salinity, high-PCO2 variant # EFF-ls-hbc: Low-salinity, high-PCO2 variant EFF, NAB 09-13: p.40, Tab. 9.1, App. 5 # Modified by TT44: Initial Solution 1 in mol/kgw instead of mg/L # FLUORITE Saturation! # If needed, insert data for Be (see Listing 3-2) # If needed, insert data for Co (see Listing 3-3) # If needed, insert data for Ag (see Listing 3-4) # If needed, insert data for Sm (see listing 3-5) # If needed, insert data for Ho (see Listing 3-6) # If needed, insert data for Pb (see Listing 3-7) # If needed, insert data for Pa (see Listing 3-8) SOLUTION 1 Low_pH_high_PCO2 # 1st extract from OFT-13 pH 7.25 # average of extracts #2-5 pe 4.0 # initial value only temp 25.0 -units mol/kgw Na 3.740674639575e-01 K 1.987849342991e-03 Mg 3.553980627879e-02 Ca 7.026536669566e-02 Sr 1.811670357401e-03 Cl 5.658779564683e-01 S 1.250076074058e-02 C(4) 4.233903534794e-04 Si 1.741580815552e-04 Ra 1.0e-08 # Replace with any other element of interest SAVE SOLUTION 1 EQUILIBRIUM_PHASES Dolomite(ord) 0.0 1.0 Calcite 0.0 1.0 Celestite 0.0 1.0 Quartz 0.0 1.0 CO2(g) -2.18 1.0 # impose high-PCO2 Siderite 0.0 1.0 Pyrite 0.0 1.0 Fluorite 0.0 1.0 # option to include fluoride SAVE SOLUTION 1 END

NAGRA NAB 12-52 12

Listing 2-7: Template for the input files for MARL-ref, MARL-hpc, MARL-lpc, and MARL-lpe. Places, where adjustments have to be made, are shaded.

TITLE Pore water MARL: Na-Cl Reference and variants for Helvetic marl # MARL-ref: Na-Cl Reference MARL, NAB 09-15: p.22/23, Tab. 6-2, Appendix 1 # MARL-hpc: Na-Cl high pCO2 variant MARL, NAB 09-15: p.22/23, Tab. 6-2, Appendix 2 # MARL-lpc: Na-Cl low pCO2 variant MARL, NAB 09-15: p.22/23, Tab. 6-2, Appendix 3 # MARL-lpe: Na-Cl Low-pe variant MARL, NAB 09-15: p.22/23, Tab. 6-2, Appendix 4 # FLUORITE Saturation! # If needed, insert data for Be (see Listing 3-2) # If needed, insert data for Co (see Listing 3-3) # If needed, insert data for Ag (see Listing 3-4) # If needed, insert data for Sm (see listing 3-5) # If needed, insert data for Ho (see Listing 3-6) # If needed, insert data for Pb (see Listing 3-7) # If needed, insert data for Pa (see Listing 3-8) # add ion exchange equilibria from PhreeqC default data base EXCHANGE_MASTER_SPECIES X X- EXCHANGE_SPECIES X- = X- log_k 0.0 Na+ + X- = NaX log_k 0.0 -gamma 4.0 0.075 K+ + X- = KX # log_k 0.70 # Appelo & Postma 1993 log_k 0.95 # adjusted as for OPA pore water -gamma 3.5 0.015 Ca+2 + 2X- = CaX2 log_k 0.80 # Appelo & Postma 1993 -gamma 5.0 0.165 Mg+2 + 2X- = MgX2 log_k 0.60 # Appelo & Postma 1993 -gamma 5.5 0.2 Sr+2 + 2X- = SrX2 log_k 0.91 # Appelo & Postma 1993 -gamma 5.26 0.121 SOLUTION 1 Na-Cl # Nagra 1997b Beilage A3.7-5b pe -3.0 # set some initial reducing pe pH 7.0 temp 25.0 -units mmol/kgw Cl 202.0 Na 202.0 charge # initial Na-Cl-(SO4-HCO3) water S 0.2 C 5.0 CO2(g) -1.7 # log(PCO2)=-2.10, pH=7.467 MARL-ref, MARL-lpe # C 10.0 CO2(g) -1.2 # log(PCO2)=-1.21, pH=7.012 MARL-hpc # C 5.0 CO2(g) -2.2 # log(PCO2)=-3.05, pH=7.948 MARL-lpc Ra 1.0e-5 # Replace with any other element of interest EXCHANGE 1 B&B94 # Baeyens&Bradbury NTB 94-22, data set A, p.22 NaX 41.6 KX 4.6 MgX2 1.7 # 3.4 eq CaX2 4.95 # 9.9 eq SrX2 0.45 # 0.9 eq EQUILIBRIUM_PHASES 1 calcite 0.0 siderite 0.0 # disable for MARL-lpe (low pe variant) pyrite 0.0 quartz 0.0 Fluorite 0.0 1.0 # option to include fluoride # CH4(g) -0.1 # enable for MARL-lpe (low pe variant) END

13 NAGRA NAB 12-52

Listing 2-8: Template for the input files for MARL-hs. Places, where adjustments have to be made, are shaded.

TITLE Pore water MARL: High salinity variant for Helvetic marl # MARL-hs: High salinity variant MARL, NAB 09-15: p.26, Tab. 6-3, Appendix 5 # FLUORITE Saturation! # If needed, insert data for Be (see Listing 3-2) # If needed, insert data for Co (see Listing 3-3) # If needed, insert data for Ag (see Listing 3-4) # If needed, insert data for Sm (see listing 3-5) # If needed, insert data for Ho (see Listing 3-6) # If needed, insert data for Pb (see Listing 3-7) # If needed, insert data for Pa (see Listing 3-8) # add ion exchange equilibria from PhreeqC default data base EXCHANGE_MASTER_SPECIES X X- EXCHANGE_SPECIES X- = X- log_k 0.0 Na+ + X- = NaX log_k 0.0 -gamma 4.0 0.075 K+ + X- = KX # log_k 0.70 # Appelo & Postma 1993 log_k 0.95 # adjusted as for OPA pore water -gamma 3.5 0.015 Ca+2 + 2X- = CaX2 log_k 0.80 # Appelo & Postma 1993 -gamma 5.0 0.165 Mg+2 + 2X- = MgX2 log_k 0.60 # Appelo & Postma 1993 -gamma 5.5 0.2 Sr+2 + 2X- = SrX2 log_k 0.91 # Appelo & Postma 1993 -gamma 5.26 0.121 SOLUTION 1 Na-Cl # Nagra 1997b Beilage A3.7-5b pe -3.0 # set some initial reducing pe pH 7.0 temp 25.0 -units mmol/kgw Cl 500.0 Na 500.0 charge # initial Na-Cl-(SO4-HCO3) water S 0.4 C 5.0 CO2(g) -2.0 # final log(PCO2)=-2.14, pH=7.156 Ra 1.0e-5 # Replace with any other element of interest EXCHANGE 1 B&B94 # Baeyens&Bradbury NTB 94-22, data set A, p.22 NaX 41.6 KX 4.6 MgX2 1.7 # 3.4 eq CaX2 4.95 # 9.9 eq SrX2 0.45 # 0.9 eq EQUILIBRIUM_PHASES 1 calcite 0.0 siderite 0.0 pyrite 0.0 quartz 0.0 Fluorite 0.0 1.0 # option to include fluoride END

NAGRA NAB 12-52 14

Listing 2-9: Template for the input files for BPW_18_ls. Places, where adjustments have to be made, are shaded.

TITLE Bentonite porewater # BPW_18_ls: Bentonite reference porewater, low salinity, log pCO2 = -1.8 # AN-44-11-18 (DRAFT, 22.11.2011), Tab. 7, page 19; and # xBPW2011_18_wet_clay_noDDL_model2_withHZ_pyr_NEUTRAL.out # no FLUORITE Saturation! # If needed, insert data for Be (see Listing 3-2) # If needed, insert data for Co (see Listing 3-3) # If needed, insert data for Ag (see Listing 3-4) # If needed, insert data for Sm (see listing 3-5) # If needed, insert data for Ho (see Listing 3-6) # If needed, insert data for Pb (see Listing 3-7) # If needed, insert data for Pa (see Listing 3-8) SOLUTION 1 Bentonite porewater, low salinity, log pCO2 = -1.8 pH 7.0734 pe -2.58368 temp 25.0 -units mol/kgw Al 7.299273137142e-09 C 4.913393810464e-03 Ca 1.287551611191e-02 Cl 2.021343967343e-01 Fe 4.961911442876e-05 K 1.576192090528e-03 Mg 9.316180035931e-03 Na 3.046225532404e-01 S 7.207763704184e-02 Si 1.764317570550e-04 Sr 2.176459701497e-06 Ra 1.0e-08 # Replace with any other element of interest SAVE SOLUTION 1 END

Listing 2-10: Template for the input files for BPW_22_ls. Places, where adjustments have to be made, are shaded.

TITLE Bentonite porewater # BPW_22_ls: Bentonite reference porewater, low salinity, log pCO2 = -2.2 # AN-44-11-18 (DRAFT, 22.11.2011), Tab. 7, page 19; and # xBPW2011_22_wet_clay_noDDL_model2_withHZ_pyr_NEUTRAL.out # no FLUORITE Saturation! # If needed, insert data for Be (see Listing 3-2) # If needed, insert data for Co (see Listing 3-3) # If needed, insert data for Ag (see Listing 3-4) # If needed, insert data for Sm (see listing 3-5) # If needed, insert data for Ho (see Listing 3-6) # If needed, insert data for Pb (see Listing 3-7) # If needed, insert data for Pa (see Listing 3-8) SOLUTION 1 Bentonite porewater, low salinity, log pCO2 = -2.2 pH 7.2701 pe -2.834986 temp 25.0 -units mol/kgw Al 1.077140362691e-08 C 2.958203100707e-03 Ca 1.294561128226e-02 Cl 2.019542184443e-01 Fe 2.120574323057e-05 K 1.560682612275e-03 Mg 9.071182580721e-03 Na 3.005927422445e-01 S 7.075688211222e-02 Si 1.767463344287e-04 Sr 2.101217930756e-06 Ra 1.0e-08 # Replace with any other element of interest SAVE SOLUTION 1 END

15 NAGRA NAB 12-52

Listing 2-11: Template for the input files for BPW_22_ls_a. Places, where adjustments have to be made, are shaded.

TITLE Bentonite porewater # BPW_22_ls_a: Bentonite reference porewater, low salinity, log pCO2 = -2.2 # e-mail CE44, 3-5-2012, Tab. 2: CON-BPW-22lsA-p48 (neutral) # no FLUORITE Saturation! # If needed, insert data for Be (see Listing 3-2) # If needed, insert data for Co (see Listing 3-3) # If needed, insert data for Ag (see Listing 3-4) # If needed, insert data for Sm (see listing 3-5) # If needed, insert data for Ho (see Listing 3-6) # If needed, insert data for Pb (see Listing 3-7) # If needed, insert data for Pa (see Listing 3-8) SOLUTION 1 Bentonite porewater, low salinity, log pCO2 = -2.2 pH 7.28 pe -2.85 temp 25.0 -units mol/kgw Al 1.10e-08 C 3.01e-03 Ca 1.26e-02 Cl 1.79e-01 Fe 2.04e-05 K 1.49e-03 Mg 8.41e-03 Na 2.85e-01 charge S 7.24e-02 Si 1.77e-04 Sr 1.90e-06 Ra 1.0e-08 # Replace with any other element of interest SAVE SOLUTION 1 END

Listing 2-12: Template for the inputfiles for BPW_25_hs. Places, where adjustments have to be made, are shaded.

TITLE Bentonite porewater # # BPW_25_hs:Bentonite reference porewater, high salinity, log pCO2 = -2.5 # AN-44-11-18 (DRAFT, 22.11.2011), Tab. 8, page 20; and # xMR_BPW2011_25_wet_clay_noDDL_model2_withHZ_pyr_NEUTRAL.out # no FLUORITE Saturation! # If needed, insert data for Be (see Listing 3-2) # If needed, insert data for Co (see Listing 3-3) # If needed, insert data for Ag (see Listing 3-4) # If needed, insert data for Sm (see listing 3-5) # If needed, insert data for Ho (see Listing 3-6) # If needed, insert data for Pb (see Listing 3-7) # If needed, insert data for Pa (see Listing 3-8) SOLUTION 1 Bentonite porewater, high salinity, log pCO2 = -2.5 pH 7.0821 pe -2.683102 temp 25.0 -units mol/kgw Al 7.041988459883e-09 C 1.173710550809e-03 Ca 3.666548505544e-02 Cl 6.991543524003e-01 Fe 3.915127446293e-05 K 3.149079395473e-03 Mg 2.629486885149e-02 Na 6.235848703106e-01 S 2.626187434444e-02 Si 1.716320985620e-04 Sr 1.237884169227e-05 Ra 1.0e-08 # Replace with any other element of interest SAVE SOLUTION 1 END

NAGRA NAB 12-52 16

Listing 2-13: Template for the input files for BPW_25_hs_a. Places, where adjustments have to be made, are shaded.

TITLE Bentonite porewater # BPW_25_hs_a: Bentonite reference porewater, high salinity, log pCO2 = -2.5 # e-mail CE44, 3-5-2012, Tab. 2: CON-BPW-25hsA-p48 (neutral) # no FLUORITE Saturation! # If needed, insert data for Be (see Listing 3-2) # If needed, insert data for Co (see Listing 3-3) # If needed, insert data for Ag (see Listing 3-4) # If needed, insert data for Sm (see listing 3-5) # If needed, insert data for Ho (see Listing 3-6) # If needed, insert data for Pb (see Listing 3-7) # If needed, insert data for Pa (see Listing 3-8) SOLUTION 1 Bentonite porewater, high salinity, log pCO2 = -2.5 pH 7.10 pe -2.70 temp 25.0 -units mol/kgw Al 7.25e-09 C 1.20e-03 Ca 3.53e-02 Cl 6.75e-01 Fe 3.72e-05 K 3.06e-03 Mg 2.53e-02 Na 6.06e-01 charge S 2.71e-02 Si 1.72e-04 Sr 1.35e-05 Ra 1.0e-08 # Replace with any other element of interest SAVE SOLUTION 1 END

Listing 2-14: Template for the input files for BPW_10000. Places, where adjustments have to be made, are shaded.

TITLE Bentonite porewater # BPW_10000: Bentonite reference water after 10000 years of interaction # with reference Opalinus clay porewater, without shotcrete liner # AN-44-11-12, page 7 # no FLUORITE Saturation! # If needed, insert data for Be (see Listing 3-2) # If needed, insert data for Co (see Listing 3-3) # If needed, insert data for Ag (see Listing 3-4) # If needed, insert data for Sm (see listing 3-5) # If needed, insert data for Ho (see Listing 3-6) # If needed, insert data for Pb (see Listing 3-7) # If needed, insert data for Pa (see Listing 3-8) SOLUTION 1 Bentonite porewater 10000 years pH 7.79 pe -3.4398 temp 25.0 -units mol/kgw Na 192.0000e-03 charge Cl 160.7000e-03 S 30.1200e-03 Ca 9.1100e-03 Mg 5.1470e-03 K 1.2170e-03 C 0.8980e-03 Si 0.1819e-03 Sr 56.2900e-06 Fe 37.1400e-06 Ba 0.1130e-06 Al 1.4700e-08 Ra 1.0e-08 # Replace with any other element of interest SAVE SOLUTION 2 END

17 NAGRA NAB 12-52

Listing 2-15: Template for the input files for IllitePuy_70, IllitePuy, IllitePuy_75, IlliteEFF_731, IlliteEFF_725, IlliteEFF_709, IlliteEFF_68, IlliteMARL_747, IlliteMARL_746, IlliteMARL_701, IlliteMARL_795, IlliteMARL_716, montBENT_707, montBENT_727, montBENT_728, montBENT_708, montBENT_710, and montBENT_779. Places, where adjustments have to be made, are shaded.

TITLE Experimental water # If needed, insert data for Co (see Listing 3-3) # If needed, insert data for Pb (see Listing 3-7) # If needed, insert data for Pa (see Listing 3-8) SOLUTION_MASTER_SPECIES Per Per- 0.0 Per 99.45 # Perchlorate ClO4- SOLUTION_SPECIES Per- = Per- log_k 0.0 PHASES Fix_pH H+ = H+ log_k 0.0 SOLUTION 1 units mol/kgw Na 0.1 charge Per 0.1 Si 4.0e-05 Am 1.0e-08 # Replace with any other element of interest EQUILIBRIUM_PHASES 1 Fix_pH -7.0 NaOH #pH = 7.0 IllitePuy_70 #Fix_pH -7.2 NaOH #pH = 7.2 IllitePuy #Fix_pH -7.5 NaOH #pH = 7.5 IllitePuy_75 #Fix_pH -7.31 NaOH #pH = 7.31 IlliteEFF_731 #Fix_pH -7.25 NaOH #pH = 7.25 IlliteEFF_725 #Fix_pH -7.09 NaOH #pH = 7.9 IlliteEFF_709 #Fix_pH -6.8 NaOH #pH = 6.8 IlliteEFF_68 #Fix_pH -7.47 NaOH #pH = 7.47 IlliteMARL_747 #Fix_pH -7.46 NaOH #pH = 7.46 IlliteMARL_746 #Fix_pH -7.01 NaOH #pH = 7.01 IlliteMARL_701 #Fix_pH -7.95 NaOH #pH = 7.95 IlliteMARL_795 #Fix_pH -7.16 NaOH #pH = 7.16 IlliteMARL_716 #Fix_pH -7.07 NaOH #pH = 7.07 montBENT_707 #Fix_pH -7.27 NaOH #pH = 7.27 montBENT_727 #Fix_pH -7.28 NaOH #pH = 7.28 montBENT_728 #Fix_pH -7.08 NaOH #pH = 7.08 montBENT_708 #Fix_pH -7.10 NaOH #pH = 7.10 montBENT_710 #Fix_pH -7.79 NaOH #pH = 7.79 montBENT_779 END

19 NAGRA NAB 12-52

Tab. 2-1: Output files for the speciation calculations of radionuclides in porewaters of Opalinus Clay and 'Brauner Dogger'.

OPA-BD-ref OPA-BD-hpc OPA-BD-lpc OPA-BD-hs

Be(II) OPA-BD-ref_Be OPA-BD-hpc_Be OPA-BD-lpc_Be OPA-BD-hs_Be

Co(II) OPA-BD-ref_Co OPA-BD-hpc_Co OPA-BD-lpc_Co OPA-BD-hs_Co

Ni(II) OPA-BD-ref_Ni OPA-BD-hpc_Ni OPA-BD-lpc_Ni OPA-BD-hs_Ni

Se(-II) OPA-BD-ref_Se_-II OPA-BD-hpc_Se_-II OPA-BD-lpc_Se_-II OPA-BD-hs_Se_-II

Zr(IV) OPA-BD-ref_Zr OPA-BD-hpc_Zr OPA-BD-lpc_Zr OPA-BD-hs_Zr

Nb(V) OPA-BD-ref_Nb OPA-BD-hpc_Nb OPA-BD-lpc_Nb OPA-BD-hs_Nb

Tc(IV) OPA-BD-ref_Tc_IV OPA-BD-hpc_Tc_IV OPA-BD-lpc_Tc_IV OPA-BD-hs_Tc_IV

Pd(II) OPA-BD-ref_Pd OPA-BD-hpc_Pd OPA-BD-lpc_Pd OPA-BD-hs_Pd

Ag(I) OPA-BD-ref_Ag OPA-BD-hpc_Ag OPA-BD-lpc_Ag OPA-BD-hs_Ag

Sn(IV) OPA-BD-ref_Sn_IV OPA-BD-hpc_Sn_IV OPA-BD-lpc_Sn_IV OPA-BD-hs_Sn_IV

Sm(III) OPA-BD-ref_Sm OPA-BD-hpc_Sm OPA-BD-lpc_Sm OPA-BD-hs_Sm

Eu(III) OPA-BD-ref_Eu OPA-BD-hpc_Eu OPA-BD-lpc_Eu OPA-BD-hs_Eu

Ho(III) OPA-BD-ref_Ho OPA-BD-hpc_Ho OPA-BD-lpc_Ho OPA-BD-hs_Ho

Pb(II) OPA-BD-ref_Pb OPA-BD-hpc_Pb OPA-BD-lpc_Pb OPA-BD-hs_Pb

Ra(II) OPA-BD-ref_Ra OPA-BD-hpc_Ra OPA-BD-lpc_Ra OPA-BD-hs_Ra

Th(IV) OPA-BD-ref_Th OPA-BD-hpc_Th OPA-BD-lpc_Th OPA-BD-hs_Th

Pa(V) OPA-BD-ref_Pa_V OPA-BD-hpc_Pa_V OPA-BD-lpc_Pa_V OPA-BD-hs_Pa_V

U(IV) U(V) U(VI)

OPA-BD-ref_U_coup_s OPA-BD-hpc_U_coup_s OPA-BD-lpc_U_coup_s OPA-BD-hs_U_coup_s

Np(IV) OPA-BD-ref_Np_IV OPA-BD-hpc_Np_IV OPA-BD-lpc_Np_IV OPA-BD-hs_Np_IV

NAGRA NAB 12-52 20

OPA-BD-ref OPA-BD-hpc OPA-BD-lpc OPA-BD-hs

Pu(III) Pu(IV) Pu(V) Pu(VI)

OPA-BD-ref_Pu_coup_s OPA-BD-hpc_Pu_coup_s OPA-BD-lpc_Pu_coup_s OPA-BD-hs_Pu_coup_s

Am(III) OPA-BD-ref_Am_III OPA-BD-hpc_Am_III OPA-BD-lpc_Am_III OPA-BD-hs_Am_III

Cm(III) OPA-BD-ref_Cm OPA-BD-hpc_Cm OPA-BD-lpc_Cm OPA-BD-hs_Cm

21 NAGRA NAB 12-52

Tab. 2-2: Output files for the speciation calculations of radionuclides in porewaters of the Effingen Member calcareous marl and limestone sequences.

EFF-ref-ls EFF-ls-lcl EFF-ls-hsf EFF-ls-hpc

Be(II) EFF-ref-ls_Be EFF-ls-lcl_Be EFF-ls-hsf_Be EFF-ls-hpc_Be

Co(II) EFF-ref-ls_Co EFF-ls-lcl_Co EFF-ls-hsf_Co EFF-ls-hpc_Co

Ni(II) EFF-ref-ls_Ni EFF-ls-lcl_Ni EFF-ls-hsf_Ni EFF-ls-hpc_Ni

Se(-II) EFF-ref-ls_Se_-II EFF-ls-lcl_Se_-II EFF-ls-hsf_Se_-II EFF-ls-hpc_Se_-II

Zr(IV) EFF-ref-ls_Zr EFF-ls-lcl_Zr EFF-ls-hsf_Zr EFF-ls-hpc_Zr

Nb(V) EFF-ref-ls_Nb EFF-ls-lcl_Nb EFF-ls-hsf_Nb EFF-ls-hpc_Nb

Tc(IV) EFF-ref-ls_Tc_IV EFF-ls-lcl_Tc_IV EFF-ls-hsf_Tc_IV EFF-ls-hpc_Tc_IV

Pd(II) EFF-ref-ls_Pd EFF-ls-lcl_Pd EFF-ls-hsf_Pd EFF-ls-hpc_Pd

Ag(I) EFF-ref-ls_Ag EFF-ls-lcl_Ag EFF-ls-hsf_Ag EFF-ls-hpc_Ag

Sn(IV) EFF-ref-ls_Sn_IV EFF-ls-lcl_Sn_IV EFF-ls-hsf_Sn_IV EFF-ls-hpc_Sn_IV

Sm(III) EFF-ref-ls_Sm EFF-ls-lcl_Sm EFF-ls-hsf_Sm EFF-ls-hpc_Sm

Eu(III) EFF-ref-ls_Eu EFF-ls-lcl_Eu EFF-ls-hsf_Eu EFF-ls-hpc_Eu

Ho(III) EFF-ref-ls_Ho EFF-ls-lcl_Ho EFF-ls-hsf_Ho EFF-ls-hpc_Ho

Pb(II) EFF-ref-ls_Pb EFF-ls-lcl_Pb EFF-ls-hsf_Pb EFF-ls-hpc_Pb

Ra(II) EFF-ref-ls_Ra EFF-ls-lcl_Ra EFF-ls-hsf_Ra EFF-ls-hpc_Ra

Th(IV) EFF-ref-ls_Th EFF-ls-lcl_Th EFF-ls-hsf_Th EFF-ls-hpc_Th

Pa(V) EFF-ref-ls_Pa_V EFF-ls-lcl_Pa_V EFF-ls-hsf_Pa_V EFF-ls-hpc_Pa_V

U(IV) U(V) U(VI)

EFF-ref-ls_U_coup_s EFF-ls-lcl_U_coup_s EFF-ls-hsf_U_coup_s EFF-ls-hpc_U_coup_s

Np(IV) EFF-ref-ls_Np_IV EFF-ls-lcl_Np_IV EFF-ls-hsf_Np_IV EFF-ls-hpc_Np_IV

NAGRA NAB 12-52 22

EFF-ref-ls EFF-ls-lcl EFF-ls-hsf EFF-ls-hpc


EFF-ref-ls_Pu_coup_s EFF-ls-lcl_Pu_coup_s EFF-ls-hsf_Pu_coup_s EFF-ls-hpc_Pu_coup_s

Am(III) EFF-ref-ls_Am_III EFF-ls-lcl_Am_III EFF-ls-hsf_Am_III EFF-ls-hpc_Am_III

Cm(III) EFF-ref-ls_Cm EFF-ls-lcl_Cm EFF-ls-hsf_Cm EFF-ls-hpc_Cm_III

23 NAGRA NAB 12-52

Tab. 2-3: Output files for the speciation calculations of radionuclides in porewaters of the Helvetic marls.

MARL-ref MARL-hpc MARL-lpc MARL-lpe MARL-hs

Be(II) MARL-ref_Be MARL-hpc_Be MARL-lpc_Be MARL-lpe_Be MARL-hs_Be

Co(II) MARL-ref_Co MARL-hpc_Co MARL-lpc_Co MARL-lpe_Co MARL-hs_Co

Ni(II) MARL-ref_Ni MARL-hpc_Ni MARL-lpc_Ni MARL-lpe_Ni MARL-hs_Ni

Se(-II) MARL-ref_Se_-II MARL-hpc_Se_-II MARL-lpc_Se_-II MARL-lpe_Se_-II MARL-hs_Se_-II

Nb(V) MARL-ref_Nb MARL-hpc_Nb MARL-lpc_Nb MARL-lpe_Nb MARL-hs_Nb

Ag(I) MARL-ref_Ag MARL-hpc_Ag MARL-lpc_Ag MARL-lpe_Ag MARL-hs_Ag

Sn(IV) MARL-ref_Sn_IV MARL-hpc_Sn_IV MARL-lpc_Sn_IV MARL-lpe_Sn_IV MARL-hs_Sn_IV

Pb(II) MARL-ref_Pb MARL-hpc_Pb MARL-lpc_Pb MARL-lpe_Pb MARL-hs_Pb

Ra(II) MARL-ref_Ra MARL-hpc_Ra MARL-lpc_Ra MARL-lpe_Ra MARL-hs_Ra

Th(IV) MARL-ref_Th MARL-hpc_Th MARL-lpc_Th MARL-lpe_Th MARL-hs_Th

Pa(V) MARL-ref_Pa_V MARL-hpc_Pa_V MARL-lpc_Pa_V MARL-lpe_Pa_V MARL-hs_Pa_V

U(IV) U(V) U(VI)

MARL-ref_U_coup_s MARL-hpc_U_coup_s MARL-lpc_U_coup_s MARL-lpe_U_coup_s MARL-hs_U_coup_s

Np(IV) MARL-ref_Np_IV MARL-hpc_Np_IV MARL-lpc_Np_IV MARL-lpe_Np_IV MARL-hs_Np_IV


MARL-ref_Pu_coup_s MARL-hpc_Pu_coup_s MARL-lpc_Pu_coup_s MARL-lpe_Pu_coup_s MARL-hs_Pu_coup_s

Am(III) MARL-ref_Am_III MARL-hpc_Am_III MARL-lpc_Am_III MARL-lpe_Am_III MARL-hs_Am_III

Cm(III) MARL-ref_Cm MARL-hpc_Cm MARL-lpc_Cm MARL-lpe_Cm MARL-hs_Cm

NAGRA NAB 12-52 24

Tab. 2-4: Output files for the speciation calculations of radionuclides in porewaters of MX-80 bentonite.

BPW_18_ls BPW_22_ls BPW_22_ls_a BPW_25_hs BPW_25_hs_a BPW_10000

Be(II) BPW_18_ls_Be BPW_22_ls_Be BPW_22_ls_a_Be BPW_25_hs_Be BPW_25_hs_a_Be BPW_10000_Be

Co(II) BPW_18_ls_Co BPW_22_ls_Co BPW_22_ls_a_Co BPW_25_hs_Co BPW_25_hs_a_Co BPW_10000_Co

Ni(II) BPW_18_ls_Ni BPW_22_ls_Ni BPW_22_ls_a_Ni BPW_25_hs_Ni BPW_25_hs_a_Ni BPW_10000_Ni

Se(-II) BPW_18_ls_Se_-II BPW_22_ls_Se_-II BPW_22_ls_a_Se_-II BPW_25_hs_Se_-II BPW_25_hs_a_Se_-II BPW_10000_Se_-II

Zr(IV) BPW_18_ls_Zr BPW_22_ls_Zr BPW_22_ls_a_Zr BPW_25_hs_Zr BPW_25_hs_a_Zr BPW_10000_Zr

Nb(V) BPW_18_ls_Nb BPW_22_ls_Nb BPW_22_ls_a_Nb BPW_25_hs_Nb BPW_25_hs_a_Nb BPW_10000_Nb

Tc(IV) BPW_18_ls_Tc_IV BPW_22_ls_Tc_IV BPW_22_ls_a_Tc_IV BPW_25_hs_Tc_IV BPW_25_hs_a_Tc_IV BPW_10000_Tc_IV

Pd(II) BPW_18_ls_Pd BPW_22_ls_Pd BPW_22_ls_a_Pd BPW_25_hs_Pd BPW_25_hs_a_Pd BPW_10000_Pd

Ag(I) BPW_18_ls_Ag BPW_22_ls_Ag BPW_22_ls_a_Ag BPW_25_hs_Ag BPW_25_hs_a_Ag BPW_10000_Ag

Sn(IV) BPW_18_ls_Sn_IV BPW_22_ls_Sn_IV BPW_22_ls_a_Sn_IV BPW_25_hs_Sn_IV BPW_25_hs_a_Sn_IV BPW_10000_Sn_IV

Sm(III) BPW_18_ls_Sm BPW_22_ls_Sm BPW_22_ls_a_Sm BPW_25_hs_Sm BPW_25_hs_a_Sm BPW_10000_Sm

Eu(III) BPW_18_ls_Eu BPW_22_ls_Eu BPW_22_ls_a_Eu BPW_25_hs_Eu BPW_25_hs_a_Eu BPW_10000_Eu

Ho(III) BPW_18_ls_Ho BPW_22_ls_Ho BPW_22_ls_a_Ho BPW_25_hs_Ho BPW_25_hs_a_Ho BPW_10000_Ho

Pb(II) BPW_18_ls_Pb BPW_22_ls_Pb BPW_22_ls_a_Pb BPW_25_hs_Pb BPW_25_hs_a_Pb BPW_10000_Pb

Ra(II) BPW_18_ls_Ra BPW_22_ls_Ra BPW_22_ls_a_Ra BPW_25_hs_Ra BPW_25_hs_a_Ra BPW_10000_Ra

Th(IV) BPW_18_ls_Th BPW_22_ls_Th BPW_22_ls_a_Th BPW_25_hs_Th BPW_25_hs_a_Th BPW_10000_Th

Pa(V) BPW_18_ls_Pa_V BPW_22_ls_Pa_V BPW_22_ls_a_Pa_V BPW_25_hs_Pa_V BPW_25_hs_a_Pa_V BPW_10000_Pa_V

U(IV) U(V) U(VI)

BPW_18_ls_U_coup_s BPW_22_ls_U_coup_s BPW_22_ls_a_U_coup_s BPW_25_hs_U_coup_s BPW_25_hs_a_U_coup_s BPW_10000_U_coup_s

Np(IV) BPW_18_ls_Np_IV BPW_22_ls_Np_IV BPW_22_ls_a_Np_IV BPW_25_hs_Np_IV BPW_25_hs_a_Np_IV BPW_10000_Np_IV

25 NAGRA NAB 12-52

BPW_18_ls BPW_22_ls BPW_22_ls_a BPW_25_hs BPW_25_hs_a BPW_10000


BPW_18_ls_Pu_coup_s BPW_22_ls_Pu_coup_s BPW_22_ls_a_Pu_coup_s BPW_25_hs_Pu_coup_s BPW_25_hs_a_Pu_coup_s BPW_10000_Pu_coup_s

Am(III) BPW_18_ls_Am_III BPW_22_ls_Am_III BPW_22_ls_a_Am_III BPW_25_hs_Am_III BPW_25_hs_a_Am_III BPW_10000_Am_III

Cm(III) BPW_18_ls_Cm BPW_22_ls_Cm BPW_22_ls_a_Cm.out BPW_25_hs_Cm BPW_25_hs_a_Cm BPW_10000_Cm

NAGRA NAB 12-52 26

Tab. 2-5: Output files for the speciation calculations of the radionuclides for which source data have been selected in 0.1 M NaClO4 (in the presence of 4 × 10-5 M SiTOT) at the different pH values of the porewaters for Opalinus Clay and 'Brauner Dogger'.

IllitePuy_70

pH = 7.0 (high pCO2)

IllitePuy pH = 7.2

(reference)

IllitePuy_75 pH = 7.5

(low pCO2)

Co(II) IllitePuy_70_Co_lowSi IllitePuy_Co_lowSi IllitePuy_75_Co_lowSi

Ni(II) IllitePuy_70_Ni_lowSi IllitePuy_Ni_lowSi IllitePuy_75_Ni_lowSi

Nb(V) IllitePuy_70_Nb_lowSi IllitePuy_Nb_lowSi IllitePuy_75_Nb_lowSi

Sn(IV) IllitePuy_70_Sn_lowSi IllitePuy_Sn_lowSi IllitePuy_75_Sn_lowSi

Eu(III) IllitePuy_70_Eu_lowSi IllitePuy_Eu_lowSi IllitePuy_75_Eu_lowSi

Pb(II) IllitePuy_70_Pb_lowSi IllitePuy_Pb_lowSi IllitePuy_75_Pb_lowSi

Th(IV) IllitePuy_70_Th_lowSi IllitePuy_Th_lowSi IllitePuy_75_Th_lowSi

Pa(V) IllitePuy_70_Pa_V_lowSi IllitePuy_Pa_V_lowSi IllitePuy_75_Pa_V_lowSi

Am(III) IllitePuy_70_Am_III_lowSi IllitePuy_Am_III_lowSi IllitePuy_75_Am_III_lowSi

27 NAGRA NAB 12-52

Tab. 2-6: Output files for the speciation calculations of the radionuclides for which source data have been selected in 0.1 M NaClO4 (in the presence of 4 × 10-5 M SiTOT) at the different pH values of the porewaters for the Effingen Member.

IlliteEFF_731

pH = 7.31 (reference)

IlliteEFF_725 pH = 7.25 (high SO4)

IlliteEFF_709 pH = 7.09 (lowest Cl)

IlliteEFF_68 pH = 6.8

(high pCO2)

Co(II) IlliteEFF_731_Co IlliteEFF_725_Co IlliteEFF_709_Co IlliteEFF_68_Co

Ni(II) IlliteEFF_731_Ni IlliteEFF_725_Ni IlliteEFF_709_Ni IlliteEFF_68_Ni

Nb(V) IlliteEFF_731_Nb IlliteEFF_725_Nb IlliteEFF_709_Nb IlliteEFF_68_Nb

Sn(IV) IlliteEFF_731_Sn IlliteEFF_725_Sn IlliteEFF_709_Sn IlliteEFF_68_Sn

Eu(III) IlliteEFF_731_Eu IlliteEFF_725_Eu IlliteEFF_709_Eu IlliteEFF_68_Eu

Pb(II) IlliteEFF_731_Pb IlliteEFF_725_Pb IlliteEFF_709_Pb IlliteEFF_68_Pb

Th(IV) IlliteEFF_731_Th IlliteEFF_725_Th IlliteEFF_709_Th IlliteEFF_68_Th

Pa(V) IlliteEFF_731_Pa_V IlliteEFF_725_Pa_V IlliteEFF_709_Pa_V IlliteEFF_68_Pa_V

Am(III) IlliteEFF_731_Am_III IlliteEFF_725_Am_III IlliteEFF_709_Am_III IlliteEFF_68_Am_III

NAGRA NAB 12-52 28

Tab. 2-7: Output files for the speciation calculations of the radionuclides for which source data have been selected in 0.1 M NaClO4 (in the presence of 4 × 10-5 M SiTOT) at the different pH values of the porewaters for the Helvetic marls.

IlliteMARL_747 pH = 7.47

("base-case")

IlliteMARL_746 pH = 7.46 (low pε)


(high pCO2)


(low pCO2)


(high NaCl)

Co(II) IlliteMARL_747_Co IlliteMARL_746_Co IlliteMARL_701_Co IlliteMARL_795_Co IlliteMARL_716_Co

Ni(II) IlliteMARL_747_Ni IlliteMARL_746_Ni IlliteMARL_701_Ni IlliteMARL_795_Ni IlliteMARL_716_Ni

Nb(V) IlliteMARL_747_Nb IlliteMARL_746_Nb IlliteMARL_701_Nb IlliteMARL_795_Nb IlliteMARL_716_Nb

Sn(IV) IlliteMARL_747_Sn IlliteMARL_746_Sn IlliteMARL_701_Sn IlliteMARL_795_Sn IlliteMARL_716_Sn

Eu(III) IlliteMARL_747_Eu IlliteMARL_746_Eu IlliteMARL_701_Eu IlliteMARL_795_Eu IlliteMARL_716_Eu

Pb(II) IlliteMARL_747_Pb IlliteMARL_746_Pb IlliteMARL_701_Pb IlliteMARL_795_Pb IlliteMARL_716_Pb

Th(IV) IlliteMARL_747_Th IlliteMARL_746_Th IlliteMARL_701_Th IlliteMARL_795_Th IlliteMARL_716_Th

Pa(V) IlliteMARL_747_Pa_V IlliteMARL_746_Pa_V IlliteMARL_701_Pa_V IlliteMARL_795_Pa_V IlliteMARL_716_Pa_V

Am(III) IlliteMARL_747_Am_III IlliteMARL_746_Am_III IlliteMARL_701_Am_III IlliteMARL_795_Am_III IlliteMARL_716_Am_III

29 NAGRA NAB 12-52

Tab. 2-8: Output files for the speciation calculations of the radionuclides for which source data have been selected in 0.1 M NaClO4 (in the presence of 4 × 10-5 M SiTOT) at the different pH values of the porewaters for MX-80 bentonite.

montBENT_707 pH = 7.07






Co(II) montBENT_707_Co montBENT_727_Co montBENT_728_Co montBENT_708_Co montBENT_710_Co montBENT_779_Co

Ni(II) montBENT_707_Ni montBENT_727_Ni montBENT_728_Ni montBENT_708_Ni montBENT_710_Ni montBENT_779_Ni

Nb(V) montBENT_707_Nb montBENT_727_Nb montBENT_728_Nb montBENT_708_Nb montBENT_710_Nb montBENT_779_Nb

Sn(IV) montBENT_707_Sn montBENT_727_Sn montBENT_728_Sn montBENT_708_Sn montBENT_710_Sn montBENT_779_Sn

Eu(III) montBENT_707_Eu montBENT_727_Eu montBENT_728_Eu montBENT_708_Eu montBENT_710_Eu montBENT_779_Eu

Pb(II) montBENT_707_Pb montBENT_727_Pb montBENT_728_Pb montBENT_708_Pb montBENT_710_Pb montBENT_779_Pb

Th(IV) montBENT_707_Th montBENT_727_Th montBENT_728_Th montBENT_708_Th montBENT_710_Th montBENT_779_Th

Pa(V) montBENT_707_Pa_V montBENT_727_Pa_V montBENT_728_Pa_V montBENT_708_Pa_V montBENT_710_Pa_V montBENT_779_Pa_V

Am(III) montBENT_707_Am_III montBENT_727_Am_III montBENT_728_Am_III montBENT_708_Am_III montBENT_710_Am_III montBENT_779_Am_III

NAGRA NAB 12-52 30

Tab. 2-9: Speciation in porewaters of Opalinus Clay and 'Brauner Dogger'. Species in italics were calculated with supplemental data.

mol/kgH2O % mol/kgH2O % mol/kgH2O %

OPA-BD-ref

BeOH+ 6.44E-09 64.39 Co+2 6.55E-09 65.47 Ni+2 7.22E-09 72.16

BeF+ 1.67E-09 16.67 CoSO4 1.86E-09 18.63 NiSO4 2.31E-09 23.05

BeF2 8.68E-10 8.68 CoCl+ 1.18E-09 11.76 NiCl+ 4.19E-10 4.19

Be(OH)2 4.81E-10 4.81 CoHCO3+ 3.14E-10 3.14 NiCO3 3.91E-11 0.39

Be+2 2.49E-10 2.49 CoCO3 3.80E-11 0.38 NiOH+ 1.34E-11 0.13

BeCO3 1.53E-10 1.53 CoCl2 2.92E-11 0.29 NiF+ 7.34E-12 0.07

BeF3- 6.54E-11 0.65 Co(OH)+ 2.49E-11 0.25 NiHS+ 5.88E-15 0.00

BeSO4 5.50E-11 0.55 CoF+ 7.82E-12 0.08 Ni(OH)3- 7.38E-17 0.00

BeCl+ 1.91E-11 0.19 Co(OH)2 1.25E-13 0.00 Ni2OH+3 2.80E-20 0.00

Be(OH)3- 2.60E-12 0.03 CoCl3- 8.68E-14 0.00 Ni(HS)2 1.10E-20 0.00

Be(SO4)2-2 2.19E-12 0.02 CoCl4-2 1.05E-14 0.00 Ni4(OH)4+4 5.16E-32 0.00

Be2OH+3 8.80E-16 0.00 Co(CO3)2-2 8.39E-15 0.00 Total 1.00E-08 100.00

Be3(OH)3+3 3.89E-17 0.00 CoHS+ 7.88E-15 0.00

Be(OH)4-2 6.42E-19 0.00 Co(OH)3- 2.12E-19 0.00

Total 1.00E-08 100.00 Co2(OH)+3 1.36E-19 0.00

Co(HS)2 4.65E-23 0.00

CoS2O3 8.81E-24 0.00

Co(OH)4-2 1.57E-26 0.00

31 NAGRA NAB 12-52


Co4(OH)4+4 1.53E-34 0.00

Total 1.00E-08 100.00

HSe- 2.71E-09 59.31 Zr(OH)4 1.00E-08 100.00 Nb(OH)5 5.04E-09 50.34

Se4-2 1.72E-09 37.57 Zr(CO3)4-4 3.84E-14 0.00 NbO3- 4.97E-09 49.66

Se3-2 1.42E-10 3.10 Zr4(OH)16 1.41E-15 0.00 Nb(OH)4+ 1.53E-16 0.00

H2Se 8.92E-13 0.02 Zr4(OH)15+ 1.86E-18 0.00 Total 1.00E-08 100.00

Se2-2 2.94E-13 0.01 Ca2Zr(OH)6+2 2.77E-19 0.00

Se-2 1.30E-16 0.00 Zr(OH)2+2 1.95E-19 0.00

Total 4.57E-09 100.00 Zr(OH)6-2 1.29E-20 0.00

ZrF5- 9.02E-21 0.00

Ca3Zr(OH)6+4 7.37E-21 0.00

ZrF6-2 6.64E-21 0.00

ZrF4 2.34E-21 0.00

ZrF3+ 1.39E-22 0.00

ZrF2+2 2.48E-24 0.00

Zr3(OH)9+3 2.14E-26 0.00

ZrOH+3 1.20E-26 0.00

Zr(SO4)3-2 1.71E-27 0.00

ZrF+3 4.44E-28 0.00

Zr(SO4)2 1.90E-28 0.00

ZrSO4+2 4.21E-30 0.00

Zr+4 2.95E-33 0.00

NAGRA NAB 12-52 32


ZrCl+3 1.68E-33 0.00

ZrCl2+2 1.69E-34 0.00

Zr4(OH)8+8 0.00E+00 0.00

Zr3(OH)4+8 0.00E+00 0.00

Total 1.00E-08 100.00

TcO(OH)2 9.05E-09 90.53 Pd(OH)2 9.79E-09 97.89 AgCl2- 5.45E-09 54.46

TcCO3(OH)2 8.53E-10 8.53 PdCl4-2 1.28E-10 1.28 AgCl3-2 1.66E-09 16.60

TcCO3(OH)3- 9.14E-11 0.91 PdCl3- 6.97E-11 0.70 AgCl4-3 1.46E-09 14.59

TcO(OH)3- 2.57E-12 0.03 PdCl3OH-2 1.08E-11 0.11 Ag(HS) 1.09E-09 10.92

TcO(OH)+ 2.57E-13 0.00 PdCl2 1.10E-12 0.01 AgCl 3.40E-10 3.40

TcO+2 1.26E-18 0.00 Pd(OH)3- 6.62E-13 0.01 Ag+ 2.08E-12 0.02

Total 1.00E-08 100.00 PdCl2(OH)2-2 4.56E-13 0.00 AgS- 5.26E-13 0.01

PdCl+ 7.85E-15 0.00 Ag(SO4)- 2.35E-13 0.00

Pd+2 1.29E-18 0.00 AgCO3- 1.15E-15 0.00

Total 1.00E-08 100.00 Ag(HS)2- 2.34E-16 0.00

Ag(OH) 2.44E-17 0.00

Ag(S2O3)- 1.40E-19 0.00

Ag(CO3)2-3 4.22E-21 0.00

Ag(SO3)- 9.22E-22 0.00

Ag(OH)2- 5.22E-22 0.00

Ag(S2O3)2-3 1.57E-30 0.00

Total 1.00E-08 100.00

33 NAGRA NAB 12-52


Sn(OH)4 8.24E-09 82.37 Sm(CO3)+ 5.42E-09 54.18 EuCO3+ 4.07E-09 40.69

Sn(OH)5- 1.76E-09 17.60 SmSiO(OH)3+2 1.26E-09 12.62 EuSiO(OH)3+2 3.86E-09 38.61

Sn(OH)6-2 2.73E-12 0.03 Sm(SO4)+ 1.13E-09 11.33 EuSO4+ 1.20E-09 12.02

Total 1.00E-08 100.00 Sm+3 8.31E-10 8.31 Eu(SO4)2- 3.19E-10 3.19

Sm(CO3)2- 6.13E-10 6.13 Eu+3 3.13E-10 3.13

SmF+2 2.80E-10 2.80 EuCl+2 1.05E-10 1.05

Sm(SO4)2- 2.68E-10 2.68 Eu(CO3)2- 4.61E-11 0.46

SmCl+2 1.16E-10 1.16 EuF+2 4.10E-11 0.41

Sm(OH)+2 3.71E-11 0.37 EuOH+2 2.54E-11 0.25

Sm(HCO3)+2 3.56E-11 0.36 EuCl2+ 1.27E-11 0.13

Sm(OH)2+ 3.80E-12 0.04 Eu(OH)2+ 5.70E-12 0.06

SmF2+ 1.75E-12 0.02 EuF2+ 7.76E-13 0.01

Sm(CO3)3-3 7.61E-13 0.01 Eu(OH)3 1.68E-13 0.00

Sm(OH)3 1.41E-15 0.00 Eu(OH)4- 1.14E-18 0.00

Ca(Sm(OH)3)+2 1.09E-17 0.00 Total 1.00E-08 100.00

Sm(OH)4- 9.54E-23 0.00

Ca2(Sm(OH)4)+3 2.83E-23 0.00

Ca3(Sm(OH)6)+3 6.57E-35 0.00

Total 1.00E-08 100.00

Ho(CO3)+ 6.04E-09 60.35 PbCl+ 2.65E-09 26.53 Ra+2 5.43E-09 54.33

Ho(CO3)2- 1.36E-09 13.63 Pb+2 1.74E-09 17.35 RaSO4 4.36E-09 43.58

HoSiO(OH)3+2 8.87E-10 8.87 PbCO3 1.67E-09 16.73 RaCl+ 2.09E-10 2.09

NAGRA NAB 12-52 34


Ho(SO4)+ 6.32E-10 6.32 PbSO4 1.30E-09 12.99 RaCO3 5.88E-13 0.01

Ho+3 5.84E-10 5.84 PbHCO3+ 1.17E-09 11.74 RaOH+ 1.11E-15 0.00

HoF+2 2.59E-10 2.59 PbCl2 9.29E-10 9.29 Total 1.00E-08 100.00

Ho(SO4)2- 9.44E-11 0.94 PbOH+ 3.89E-10 3.88

HoCl+2 8.53E-11 0.85 PbCl3- 1.18E-10 1.18

Ho(HCO3)+2 2.94E-11 0.29 Pb(CO3)2-2 3.00E-11 0.30

Ho(OH)+2 2.61E-11 0.26 Pb(OH)2 1.51E-12 0.02

Ho(OH)2+ 2.67E-12 0.03 Pb(OH)3- 2.63E-16 0.00

HoF2+ 1.52E-12 0.02 Pb2OH+3 3.38E-18 0.00

Ho(CO3)3-3 5.34E-13 0.01 Pb3(OH)4+2 2.94E-22 0.00

HoCl2+ 3.85E-13 0.00 Pb4(OH)4+4 1.54E-27 0.00

Ho(OH)3 9.92E-16 0.00 Pb6(OH)8+4 1.28E-39 0.00

Ca(Ho(OH)3)+2 7.63E-18 0.00 Total 1.00E-08 100.00

Ho(OH)4- 6.71E-23 0.00

Ca2(Ho(OH)4)+3 1.99E-23 0.00

Ca3(Ho(OH)6)+3 4.62E-35 0.00

Total 1.00E-08 100.00

Th(OH)2(CO3)2-2 7.25E-09 72.52 PaO2(OH) 5.38E-09 53.77 CaUO2(CO3)3-2 7.97E-09 79.71

Th(OH)4 2.70E-09 27.03 PaO2+ 4.58E-09 45.77 Ca2UO2(CO3)3 7.73E-10 7.73

ThF4 3.02E-11 0.30 PaO2(OH)2- 4.58E-11 0.46 MgUO2(CO3)3-2 5.03E-10 5.03

Th(OH)2+2 5.65E-12 0.06 PaO(OH)+2 1.25E-14 0.00 UO2(CO3)3-4 4.51E-10 4.51

ThF3+ 5.41E-12 0.05 PaO(SO4)3-3 1.41E-19 0.00 UCO3(OH)3- 1.42E-10 1.42

35 NAGRA NAB 12-52


ThOH(CO3)4-5 1.98E-12 0.02 PaO(SO4)2- 7.02E-20 0.00 UO2(CO3)2-2 6.48E-11 0.65

ThF2+2 1.31E-12 0.01 PaO(SO4)+ 1.15E-20 0.00 SrUO2(CO3)3-2 6.45E-11 0.64

Th(OH)4CO3-2 6.42E-13 0.01 Total 1.00E-08 100.00 U(OH)4 1.48E-11 0.15

ThF+3 1.09E-14 0.00 UO2+ 9.31E-12 0.09

Th(CO3)5-6 9.53E-15 0.00 UO2CO3 3.70E-12 0.04

ThOH+3 7.97E-15 0.00 UO2CO3F- 2.98E-12 0.03

Th(SO4)2 1.18E-15 0.00 U(OH)3+ 2.51E-13 0.00

ThSO4+2 2.49E-16 0.00 UO2(OH)2 6.67E-14 0.00

Th(SO4)3-2 2.10E-16 0.00 UO2OH+ 4.51E-14 0.00

Th+4 1.29E-18 0.00 UO2CO3F2-2 4.48E-14 0.00

Th4(OH)12+4 1.02E-18 0.00 UO2SiO(OH)3+ 1.40E-14 0.00

ThCl+3 9.46E-19 0.00 UO2(OH)3- 1.13E-14 0.00

Th2(OH)3+5 1.30E-22 0.00 UO2F+ 6.78E-15 0.00

Th2(OH)2+6 1.75E-27 0.00 UO2SO4 2.50E-15 0.00

Ca4Th(OH)8+4 1.50E-33 0.00 UO2F2 2.18E-15 0.00

Th4(OH)8+8 4.41E-35 0.00 UO2+2 1.24E-15 0.00

Th6(OH)15+9 8.26E-39 0.00 UO2(SO4)2-2 3.82E-16 0.00

Th6(OH)14+10 0.00E+00 0.00 U(OH)2+2 1.54E-16 0.00

Total 1.00E-08 100.00 UO2CO3F3-3 1.20E-16 0.00

(UO2)2CO3(OH)3- 1.18E-16 0.00

UO2Cl+ 8.87E-17 0.00

U(CO3)4-4 7.65E-17 0.00

NAGRA NAB 12-52 36


UO2F3- 3.20E-17 0.00

UO2(SO4)3-4 4.96E-18 0.00

UO2Cl2 4.19E-19 0.00

UO2(OH)4-2 3.11E-19 0.00

UO2(CO3)3-5 1.58E-19 0.00

UO2F4-2 6.34E-20 0.00

UF4 3.78E-20 0.00

UF3+ 1.95E-20 0.00

U(CO3)5-6 2.61E-21 0.00

UF2+2 2.42E-21 0.00

(UO2)2(OH)2+2 2.80E-22 0.00

UOH+3 1.58E-22 0.00

UF5- 1.16E-22 0.00

UF+3 8.43E-24 0.00

(UO2)3(CO3)6-6 5.28E-24 0.00

UF6-2 3.10E-24 0.00

U(SO4)2 1.69E-24 0.00

USO4+2 1.39E-25 0.00

(UO2)2OH+3 6.57E-26 0.00

(UO2)3(OH)5+ 2.00E-26 0.00

U+4 2.81E-28 0.00

UCl+3 2.15E-28 0.00

37 NAGRA NAB 12-52


(UO2)3(OH)7- 1.13E-28 0.00

(UO2)3(OH)4+2 1.38E-29 0.00

(UO2)3O(OH)2HCO3+ 1.46E-30 0.00

(UO2)4(OH)7+ 8.42E-34 0.00

Total 1.00E-08 100.00

Np(OH)4 1.00E-08 99.95 PuSiO(OH)3+2 3.93E-09 39.30 AmSiO(OH)3+2 4.70E-09 47.03

Np(CO3)4-4 4.95E-12 0.05 PuCO3+ 3.29E-09 32.91 AmCO3+ 3.94E-09 39.37

Np(OH)2+2 5.89E-14 0.00 PuSO4+ 1.09E-09 10.90 Am+3 3.81E-10 3.81

Np(CO3)5-6 1.77E-16 0.00 PuCO3(OH)3- 4.42E-10 4.42 Am(CO3)2- 3.54E-10 3.54

NpOH+3 2.63E-20 0.00 Pu(SO4)2- 3.25E-10 3.25 AmSO4+ 3.28E-10 3.28

NpF2+2 4.51E-21 0.00 Pu+3 3.18E-10 3.18 AmHCO3+2 1.63E-10 1.63

Np(SO4)2 7.91E-23 0.00 Pu(CO3)2- 2.96E-10 2.96 AmOH+2 8.53E-11 0.85

NpF+3 3.95E-23 0.00 PuOH+2 1.42E-10 1.42 AmF+2 1.99E-11 0.20

NpSO4+2 3.50E-24 0.00 PuCl+2 1.34E-10 1.34 AmCl+2 1.76E-11 0.18

Np+4 3.80E-27 0.00 PuF+2 1.66E-11 0.17 Am(OH)2+ 6.94E-12 0.07

NpCl+3 1.75E-27 0.00 Pu(OH)2+ 1.16E-11 0.12 Am(SO4)2- 3.89E-12 0.04

Total 1.00E-08 100.00 Pu(OH)4 2.30E-12 0.02 Am(CO3)3-3 5.53E-13 0.01

Pu(CO3)3-3 4.62E-13 0.00 AmF2+ 1.89E-13 0.00

Pu(OH)3+ 3.11E-13 0.00 AmCl2+ 8.91E-14 0.00

PuF2+ 1.58E-13 0.00 Am(OH)3 6.47E-16 0.00

Pu(OH)3 1.08E-15 0.00 Total 1.00E-08 100.00

Pu(CO3)4-4 1.44E-16 0.00

NAGRA NAB 12-52 38


Pu(OH)2+2 3.82E-18 0.00

Pu(CO3)5-6 2.88E-21 0.00

PuO2+ 3.60E-23 0.00

PuOH+3 1.71E-23 0.00

PuF2+2 1.04E-23 0.00

PuO2CO3- 5.37E-24 0.00

PuSiO(OH)3+3 2.97E-25 0.00

Pu(SO4)2 2.24E-25 0.00

PuO2OH 7.87E-26 0.00

PuF+3 6.90E-26 0.00

PuSO4+2 8.83E-27 0.00

Pu+4 8.74E-30 0.00

PuCl+3 8.05E-30 0.00

PuO2(CO3)3-5 7.35E-33 0.00

Ca4Pu(OH)8+4 5.08E-38 0.00

PuO2CO3 2.39E-38 0.00

PuO2(CO3)2-2 1.42E-38 0.00

PuO2(CO3)3-4 1.16E-39 0.00

PuO2OH+ 4.52E-40 0.00

PuO2(OH)2 1.06E-40 0.00

PuO2SO4 0.00E+00 0.00

PuO2F+ 0.00E+00 0.00

39 NAGRA NAB 12-52


PuO2+2 0.00E+00 0.00

PuO2(SO4)2-2 0.00E+00 0.00

PuO2SiO2(OH)2 0.00E+00 0.00

PuO2SiO(OH)3+ 0.00E+00 0.00

PuO2Cl+ 0.00E+00 0.00

PuO2F2 0.00E+00 0.00

PuO2Cl2 0.00E+00 0.00

(PuO2)2(OH)2+2 0.00E+00 0.00

Total 1.00E-08 100.00

CmSiO(OH)3+2 4.70E-09 47.03

CmCO3+ 3.94E-09 39.37

Cm+3 3.81E-10 3.81

Cm(CO3)2- 3.54E-10 3.54

CmSO4+ 3.28E-10 3.28

CmHCO3+2 1.63E-10 1.63

CmOH+2 8.53E-11 0.85

CmF+2 1.99E-11 0.20

CmCl+2 1.76E-11 0.18

Cm(OH)2+ 6.94E-12 0.07

Cm(SO4)2- 3.89E-12 0.04

Cm(CO3)3-3 5.53E-13 0.01

CmF2+ 1.89E-13 0.00

NAGRA NAB 12-52 40


CmCl2+ 8.91E-14 0.00

Cm(OH)3 6.47E-16 0.00

Total 1.00E-08 100.00

OPA-BD-hpc

BeOH+ 5.55E-09 55.45 Co+2 6.44E-09 64.43 Ni+2 7.23E-09 72.29

BeF+ 2.28E-09 22.75 CoSO4 1.82E-09 18.24 NiSO4 2.30E-09 22.97

BeF2 1.18E-09 11.78 CoCl+ 1.16E-09 11.56 NiCl+ 4.20E-10 4.20

Be+2 3.41E-10 3.41 CoHCO3+ 4.88E-10 4.88 NiCO3 3.88E-11 0.39

Be(OH)2 2.60E-10 2.60 CoCO3 3.70E-11 0.37 NiOH+ 8.45E-12 0.08

BeCO3 2.08E-10 2.08 CoCl2 2.87E-11 0.29 NiF+ 7.31E-12 0.07

BeF3- 8.84E-11 0.88 Co(OH)+ 1.54E-11 0.15 NiHS+ 5.48E-15 0.00

BeSO4 7.50E-11 0.75 CoF+ 7.65E-12 0.08 Ni(OH)3- 1.83E-17 0.00

BeCl+ 2.62E-11 0.26 CoCl3- 8.54E-14 0.00 Ni2OH+3 1.76E-20 0.00

Be(SO4)2-2 2.98E-12 0.03 Co(OH)2 4.84E-14 0.00 Ni(HS)2 9.50E-21 0.00

Be(OH)3- 8.82E-13 0.01 CoCl4-2 1.04E-14 0.00 Ni4(OH)4+4 8.08E-33 0.00

Be2OH+3 1.04E-15 0.00 Co(CO3)2-2 8.09E-15 0.00 Total 1.00E-08 100.00

Be3(OH)3+3 2.49E-17 0.00 CoHS+ 7.22E-15 0.00

Be(OH)4-2 1.37E-19 0.00 Co2(OH)+3 8.24E-20 0.00

Total 1.00E-08 100.00 Co(OH)3- 5.16E-20 0.00

Co(HS)2 3.96E-23 0.00

CoS2O3 1.28E-23 0.00

Co(OH)4-2 2.40E-27 0.00

41 NAGRA NAB 12-52


Co4(OH)4+4 2.23E-35 0.00

Total 1.00E-08 100.00

HSe- 2.00E-09 49.54 Zr(OH)4 1.00E-08 100.00 Nb(OH)5 6.18E-09 61.75

Se4-2 1.91E-09 47.50 Zr(CO3)4-4 2.39E-13 0.00 NbO3- 3.83E-09 38.25

Se3-2 1.18E-10 2.93 Zr4(OH)16 1.41E-15 0.00 Nb(OH)4+ 2.98E-16 0.00


Se2-2 1.82E-13 0.00 Zr(OH)2+2 4.95E-19 0.00

Se-2 6.04E-17 0.00 Ca2Zr(OH)6+2 1.11E-19 0.00

Total 4.03E-09 100.00 ZrF5- 5.67E-20 0.00

ZrF6-2 4.15E-20 0.00

ZrF4 1.47E-20 0.00

Zr(OH)6-2 5.08E-21 0.00

Ca3Zr(OH)6+4 3.01E-21 0.00

ZrF3+ 8.78E-22 0.00

ZrF2+2 1.58E-23 0.00

Zr3(OH)9+3 8.65E-26 0.00

ZrOH+3 4.87E-26 0.00

Zr(SO4)3-2 1.09E-26 0.00

ZrF+3 2.85E-27 0.00

Zr(SO4)2 1.21E-27 0.00

ZrSO4+2 2.70E-29 0.00

Zr+4 1.91E-32 0.00

NAGRA NAB 12-52 42


ZrCl+3 1.08E-32 0.00

ZrCl2+2 1.09E-33 0.00

Zr4(OH)8+8 0.00E+00 0.00

Zr3(OH)4+8 0.00E+00 0.00

Total 1.00E-08 100.00






TcO+2 2.82E-18 0.00 PdCl2(OH)2-2 4.42E-13 0.00 Ag+ 2.10E-12 0.02

Total 1.00E-08 100.00 Pd(OH)3- 4.03E-13 0.00 AgS- 3.10E-13 0.00

PdCl+ 1.93E-14 0.00 Ag(SO4)- 2.36E-13 0.00

Pd+2 3.18E-18 0.00 AgCO3- 1.15E-15 0.00

Total 1.00E-08 100.00 Ag(HS)2- 2.04E-16 0.00

Ag(OH) 1.54E-17 0.00

Ag(S2O3)- 2.08E-19 0.00

Ag(CO3)2-3 4.17E-21 0.00

Ag(SO3)- 8.10E-22 0.00

Ag(OH)2- 2.07E-22 0.00

Ag(S2O3)2-3 3.45E-30 0.00

Total 1.00E-08 100.00

43 NAGRA NAB 12-52



Sn(OH)5- 1.18E-09 11.83 Sm(SO4)+ 1.19E-09 11.92 EuSiO(OH)3+2 2.85E-09 28.53

Sn(OH)6-2 1.15E-12 0.01 Sm+3 8.80E-10 8.80 EuSO4+ 1.41E-09 14.07

Total 1.00E-08 100.00 SmSiO(OH)3+2 8.38E-10 8.38 Eu(SO4)2- 3.72E-10 3.72

Sm(CO3)2- 6.35E-10 6.35 Eu+3 3.69E-10 3.69

SmF+2 2.95E-10 2.95 EuCl+2 1.23E-10 1.23

Sm(SO4)2- 2.81E-10 2.81 Eu(CO3)2- 5.31E-11 0.53

SmCl+2 1.23E-10 1.23 EuF+2 4.80E-11 0.48

Sm(HCO3)+2 5.93E-11 0.59 EuOH+2 1.88E-11 0.19

Sm(OH)+2 2.47E-11 0.25 EuCl2+ 1.49E-11 0.15

SmF2+ 1.84E-12 0.02 Eu(OH)2+ 2.64E-12 0.03

Sm(OH)2+ 1.58E-12 0.02 EuF2+ 9.03E-13 0.01

Sm(CO3)3-3 7.82E-13 0.01 Eu(OH)3 4.89E-14 0.00

Sm(OH)3 3.69E-16 0.00 Eu(OH)4- 2.08E-19 0.00

Ca(Sm(OH)3)+2 2.87E-18 0.00 Total 1.00E-08 100.00

Sm(OH)4- 1.57E-23 0.00

Ca2(Sm(OH)4)+3 4.75E-24 0.00

Ca3(Sm(OH)6)+3 4.39E-36 0.00

Total 1.00E-08 100.00

Ho(CO3)+ 6.23E-09 62.33 PbCl+ 2.52E-09 25.24 Ra+2 5.45E-09 54.45

Ho(CO3)2- 1.39E-09 13.94 PbHCO3+ 1.76E-09 17.62 RaSO4 4.35E-09 43.46

Ho(SO4)+ 6.57E-10 6.57 Pb+2 1.65E-09 16.52 RaCl+ 2.09E-10 2.09

NAGRA NAB 12-52 44


Ho+3 6.10E-10 6.10 PbCO3 1.58E-09 15.76 RaCO3 5.83E-13 0.01

HoSiO(OH)3+2 5.81E-10 5.81 PbSO4 1.23E-09 12.31 RaOH+ 6.98E-16 0.00

HoF+2 2.69E-10 2.69 PbCl2 8.83E-10 8.83 Total 1.00E-08 100.00

Ho(SO4)2- 9.76E-11 0.98 PbOH+ 2.32E-10 2.32

HoCl+2 8.90E-11 0.89 PbCl3- 1.12E-10 1.12

Ho(HCO3)+2 4.84E-11 0.48 Pb(CO3)2-2 2.80E-11 0.28

Ho(OH)+2 1.71E-11 0.17 Pb(OH)2 5.67E-13 0.01

HoF2+ 1.57E-12 0.02 Pb(OH)3- 6.18E-17 0.00

Ho(OH)2+ 1.10E-12 0.01 Pb2OH+3 1.92E-18 0.00

Ho(CO3)3-3 5.42E-13 0.01 Pb3(OH)4+2 3.94E-23 0.00

HoCl2+ 4.01E-13 0.00 Pb4(OH)4+4 1.97E-28 0.00

Ho(OH)3 2.56E-16 0.00 Pb6(OH)8+4 0.00E+00 0.00

Ca(Ho(OH)3)+2 1.99E-18 0.00 Total 1.00E-08 100.00

Ho(OH)4- 1.09E-23 0.00

Ca2(Ho(OH)4)+3 3.29E-24 0.00

Ca3(Ho(OH)6)+3 3.05E-36 0.00

Total 1.00E-08 100.00

Th(OH)2(CO3)2-2 8.59E-09 85.92 PaO2+ 5.74E-09 57.43 CaUO2(CO3)3-2 8.03E-09 80.29

Th(OH)4 1.29E-09 12.86 PaO2(OH) 4.24E-09 42.35 Ca2UO2(CO3)3 7.85E-10 7.85


ThF3+ 1.63E-11 0.16 PaO(OH)+2 2.51E-14 0.00 UO2(CO3)3-4 4.52E-10 4.52

Th(OH)2+2 6.82E-12 0.07 PaO(SO4)3-3 4.45E-19 0.00 UCO3(OH)3- 7.94E-11 0.79

45 NAGRA NAB 12-52


ThF2+2 3.97E-12 0.04 PaO(SO4)2- 2.22E-19 0.00 UO2(CO3)2-2 6.53E-11 0.65

ThOH(CO3)4-5 3.68E-12 0.04 PaO(SO4)+ 3.66E-20 0.00 SrUO2(CO3)3-2 6.46E-11 0.65

Th(OH)4CO3-2 3.03E-13 0.00 Total 1.00E-08 100.00 UO2+ 5.62E-12 0.06

ThF+3 3.34E-14 0.00 U(OH)4 5.22E-12 0.05

Th(CO3)5-6 2.80E-14 0.00 UO2CO3 3.76E-12 0.04

ThOH+3 1.54E-14 0.00 UO2CO3F- 3.02E-12 0.03

Th(SO4)2 3.57E-15 0.00 U(OH)3+ 1.41E-13 0.00

ThSO4+2 7.60E-16 0.00 UO2CO3F2-2 4.52E-14 0.00

Th(SO4)3-2 6.36E-16 0.00 UO2OH+ 2.91E-14 0.00

Th+4 3.97E-18 0.00 UO2(OH)2 2.70E-14 0.00

ThCl+3 2.90E-18 0.00 UO2SiO(OH)3+ 9.00E-15 0.00

Th4(OH)12+4 3.37E-19 0.00 UO2F+ 6.92E-15 0.00

Th2(OH)3+5 3.03E-22 0.00 UO2(OH)3- 2.88E-15 0.00

Th2(OH)2+6 6.52E-27 0.00 UO2SO4 2.56E-15 0.00

Ca4Th(OH)8+4 1.16E-34 0.00 UO2F2 2.21E-15 0.00

Th4(OH)8+8 9.52E-35 0.00 UO2+2 1.28E-15 0.00

Th6(OH)15+9 6.46E-39 0.00 UO2(SO4)2-2 3.89E-16 0.00

Th6(OH)14+10 0.00E+00 0.00 U(CO3)4-4 1.68E-16 0.00

Total 1.00E-08 100.00 U(OH)2+2 1.39E-16 0.00

UO2CO3F3-3 1.20E-16 0.00

UO2Cl+ 9.11E-17 0.00

UO2F3- 3.24E-17 0.00

NAGRA NAB 12-52 46


(UO2)2CO3(OH)3- 3.04E-17 0.00

UO2(SO4)3-4 5.04E-18 0.00

UO2Cl2 4.30E-19 0.00

UO2(CO3)3-5 9.32E-20 0.00

UF4 8.44E-20 0.00

UO2F4-2 6.38E-20 0.00

UO2(OH)4-2 4.97E-20 0.00

UF3+ 4.38E-20 0.00

U(CO3)5-6 5.71E-21 0.00

UF2+2 5.46E-21 0.00

UF5- 2.58E-22 0.00

UOH+3 2.27E-22 0.00

(UO2)2(OH)2+2 1.17E-22 0.00

UF+3 1.92E-23 0.00

UF6-2 6.86E-24 0.00

(UO2)3(CO3)6-6 5.43E-24 0.00

U(SO4)2 3.82E-24 0.00

USO4+2 3.16E-25 0.00

(UO2)2OH+3 4.35E-26 0.00

(UO2)3(OH)5+ 2.11E-27 0.00

U+4 6.42E-28 0.00

UCl+3 4.92E-28 0.00

47 NAGRA NAB 12-52


(UO2)3(OH)7- 4.68E-30 0.00

(UO2)3(OH)4+2 2.33E-30 0.00

(UO2)3O(OH)2HCO3+ 3.88E-31 0.00

(UO2)4(OH)7+ 3.59E-35 0.00

Total 1.00E-08 100.00

Np(OH)4 9.97E-09 99.69 PuCO3+ 3.99E-09 39.86 AmCO3+ 4.72E-09 47.18

Np(CO3)4-4 3.07E-11 0.31 PuSiO(OH)3+2 3.02E-09 30.21 AmSiO(OH)3+2 3.58E-09 35.76

Np(OH)2+2 1.49E-13 0.00 PuSO4+ 1.33E-09 13.28 Am+3 4.62E-10 4.62

Np(CO3)5-6 1.09E-15 0.00 Pu(SO4)2- 3.94E-10 3.94 Am(CO3)2- 4.20E-10 4.20

NpOH+3 1.06E-19 0.00 Pu+3 3.90E-10 3.90 AmSO4+ 3.95E-10 3.95

NpF2+2 2.87E-20 0.00 Pu(CO3)2- 3.55E-10 3.55 AmHCO3+2 3.11E-10 3.11

Np(SO4)2 5.04E-22 0.00 PuCO3(OH)3- 2.26E-10 2.26 AmOH+2 6.49E-11 0.65

NpF+3 2.53E-22 0.00 PuCl+2 1.64E-10 1.64 AmF+2 2.40E-11 0.24

NpSO4+2 2.24E-23 0.00 PuOH+2 1.09E-10 1.09 AmCl+2 2.13E-11 0.21

Np+4 2.45E-26 0.00 PuF+2 2.02E-11 0.20 Am(SO4)2- 4.66E-12 0.05

NpCl+3 1.13E-26 0.00 Pu(OH)2+ 5.58E-12 0.06 Am(OH)2+ 3.31E-12 0.03

Total 1.00E-08 100.00 Pu(OH)4 7.45E-13 0.01 Am(CO3)3-3 6.50E-13 0.01

Pu(CO3)3-3 5.50E-13 0.01 AmF2+ 2.26E-13 0.00

PuF2+ 1.91E-13 0.00 AmCl2+ 1.08E-13 0.00

Pu(OH)3+ 1.60E-13 0.00 Am(OH)3 1.94E-16 0.00

Pu(OH)3 3.27E-16 0.00 Total 1.00E-08 100.00

Pu(CO3)4-4 2.88E-16 0.00

NAGRA NAB 12-52 48


Pu(OH)2+2 3.14E-18 0.00

Pu(CO3)5-6 5.76E-21 0.00

PuOH+3 2.23E-23 0.00

PuF2+2 2.14E-23 0.00

PuO2+ 1.98E-23 0.00

PuO2CO3- 2.93E-24 0.00

Pu(SO4)2 4.63E-25 0.00

PuSiO(OH)3+3 3.89E-25 0.00

PuF+3 1.43E-25 0.00

PuO2OH 2.72E-26 0.00

PuSO4+2 1.83E-26 0.00

Pu+4 1.83E-29 0.00

PuCl+3 1.68E-29 0.00

PuO2(CO3)3-5 3.95E-33 0.00

PuO2CO3 2.22E-38 0.00

PuO2(CO3)2-2 1.31E-38 0.00

Ca4Pu(OH)8+4 2.67E-39 0.00

PuO2(CO3)3-4 1.06E-39 0.00

PuO2OH+ 2.66E-40 0.00

PuO2SO4 0.00E+00 0.00

PuO2(OH)2 0.00E+00 0.00

PuO2F+ 0.00E+00 0.00

49 NAGRA NAB 12-52


PuO2+2 0.00E+00 0.00

PuO2(SO4)2-2 0.00E+00 0.00

PuO2SiO2(OH)2 0.00E+00 0.00

PuO2SiO(OH)3+ 0.00E+00 0.00

PuO2Cl+ 0.00E+00 0.00

PuO2F2 0.00E+00 0.00

PuO2Cl2 0.00E+00 0.00

(PuO2)2(OH)2+2 0.00E+00 0.00

Total 1.00E-08 100.00

CmCO3+ 4.72E-09 47.18

CmSiO(OH)3+2 3.58E-09 35.76

Cm+3 4.62E-10 4.62

Cm(CO3)2- 4.20E-10 4.20

CmSO4+ 3.95E-10 3.95

CmHCO3+2 3.11E-10 3.11

CmOH+2 6.49E-11 0.65

CmF+2 2.40E-11 0.24

CmCl+2 2.13E-11 0.21

Cm(SO4)2- 4.66E-12 0.05

Cm(OH)2+ 3.31E-12 0.03

Cm(CO3)3-3 6.50E-13 0.01

CmF2+ 2.26E-13 0.00

NAGRA NAB 12-52 50


CmCl2+ 1.08E-13 0.00

Cm(OH)3 1.94E-16 0.00

Total 1.00E-08 100.00

OPA-BD-lpc

BeOH+ 7.19E-09 71.89 Co+2 6.63E-09 66.26 Ni+2 7.20E-09 71.98

Be(OH)2 1.08E-09 10.75 CoSO4 1.90E-09 18.95 NiSO4 2.31E-09 23.09

BeF+ 9.33E-10 9.33 CoCl+ 1.19E-09 11.91 NiCl+ 4.19E-10 4.19

BeF2 4.88E-10 4.88 CoHCO3+ 1.60E-10 1.60 NiCO3 3.94E-11 0.39

Be+2 1.39E-10 1.38 Co(OH)+ 5.05E-11 0.51 NiOH+ 2.69E-11 0.27

BeCO3 8.59E-11 0.86 CoCO3 3.89E-11 0.39 NiF+ 7.36E-12 0.07

BeF3- 3.69E-11 0.37 CoCl2 2.95E-11 0.30 NiHS+ 6.51E-15 0.00

BeSO4 3.07E-11 0.31 CoF+ 7.96E-12 0.08 Ni(OH)3- 5.93E-16 0.00

Be(OH)3- 1.17E-11 0.12 Co(OH)2 5.08E-13 0.01 Ni2OH+3 5.57E-20 0.00

BeCl+ 1.06E-11 0.11 CoCl3- 8.80E-14 0.00 Ni(HS)2 1.35E-20 0.00


Be2OH+3 5.46E-16 0.00 CoHS+ 8.86E-15 0.00 Total 1.00E-08 100.00

Be3(OH)3+3 5.40E-17 0.00 Co(CO3)2-2 8.64E-15 0.00

Be(OH)4-2 5.76E-18 0.00 Co(OH)3- 1.73E-18 0.00

Total 1.00E-08 100.00 Co2(OH)+3 2.78E-19 0.00

Co(HS)2 5.79E-23 0.00

CoS2O3 4.96E-24 0.00

Co(OH)4-2 2.56E-25 0.00

51 NAGRA NAB 12-52


Co4(OH)4+4 2.58E-33 0.00

Total 1.00E-08 100.00

HSe- 4.17E-09 73.55 Zr(OH)4 1.00E-08 100.00 NbO3- 6.64E-09 66.40

Se4-2 1.33E-09 23.37 Zr(CO3)4-4 2.46E-15 0.00 Nb(OH)5 3.36E-09 33.60

Se3-2 1.74E-10 3.06 Zr4(OH)16 1.41E-15 0.00 Nb(OH)4+ 5.08E-17 0.00

H2Se 6.86E-13 0.01 Ca2Zr(OH)6+2 1.09E-18 0.00 Total 1.00E-08 100.00

Se2-2 5.72E-13 0.01 Zr4(OH)15+ 9.29E-19 0.00

Se-2 4.02E-16 0.00 Zr(OH)6-2 5.16E-20 0.00

Total 5.67E-09 100.00 Zr(OH)2+2 4.85E-20 0.00

Ca3Zr(OH)6+4 2.88E-20 0.00

ZrF5- 5.72E-22 0.00

ZrF6-2 4.22E-22 0.00

ZrF4 1.47E-22 0.00

ZrF3+ 8.70E-24 0.00

ZrF2+2 1.55E-25 0.00

Zr3(OH)9+3 2.65E-27 0.00

ZrOH+3 1.49E-27 0.00

Zr(SO4)3-2 1.07E-28 0.00

ZrF+3 2.76E-29 0.00

Zr(SO4)2 1.19E-29 0.00

ZrSO4+2 2.62E-31 0.00

Zr+4 1.82E-34 0.00

NAGRA NAB 12-52 52


ZrCl+3 1.04E-34 0.00

ZrCl2+2 1.05E-35 0.00

Zr4(OH)8+8 0.00E+00 0.00

Zr3(OH)4+8 0.00E+00 0.00

Total 1.00E-08 100.00





TcO(OH)+ 1.38E-13 0.00 Pd(OH)3- 1.35E-12 0.01 AgCl 3.36E-10 3.36

TcO+2 3.36E-19 0.00 PdCl2(OH)2-2 4.63E-13 0.00 Ag+ 2.05E-12 0.02

Total 1.00E-08 100.00 PdCl2 2.77E-13 0.00 AgS- 1.16E-12 0.01

PdCl+ 1.99E-15 0.00 Ag(SO4)- 2.33E-13 0.00

Pd+2 3.26E-19 0.00 AgCO3- 1.15E-15 0.00

Total 1.00E-08 100.00 Ag(HS)2- 2.84E-16 0.00

Ag(OH) 4.84E-17 0.00

Ag(S2O3)- 7.69E-20 0.00

Ag(CO3)2-3 4.23E-21 0.00

Ag(OH)2- 2.07E-21 0.00

Ag(SO3)- 1.12E-21 0.00

Ag(S2O3)2-3 4.77E-31 0.00

Total 1.00E-08 100.00

53 NAGRA NAB 12-52


Sn(OH)4 7.00E-09 69.96 Sm(CO3)+ 4.81E-09 48.11 EuSiO(OH)3+2 5.54E-09 55.40

Sn(OH)5- 3.00E-09 29.95 SmSiO(OH)3+2 2.23E-09 22.25 EuCO3+ 2.94E-09 29.41


Total 1.00E-08 100.00 Sm+3 7.30E-10 7.30 Eu(SO4)2- 2.30E-10 2.30

Sm(CO3)2- 5.49E-10 5.49 Eu+3 2.24E-10 2.24

SmF+2 2.47E-10 2.47 EuCl+2 7.49E-11 0.75

Sm(SO4)2- 2.38E-10 2.38 EuOH+2 3.65E-11 0.36

SmCl+2 1.02E-10 1.02 Eu(CO3)2- 3.36E-11 0.34

Sm(OH)+2 6.55E-11 0.65 EuF+2 2.95E-11 0.29

Sm(HCO3)+2 1.58E-11 0.16 Eu(OH)2+ 1.64E-11 0.16

Sm(OH)2+ 1.34E-11 0.13 EuCl2+ 9.11E-12 0.09

SmF2+ 1.56E-12 0.02 Eu(OH)3 9.69E-13 0.01

Sm(CO3)3-3 6.86E-13 0.01 EuF2+ 5.61E-13 0.01

Sm(OH)3 1.00E-14 0.00 Eu(OH)4- 1.31E-17 0.00

Ca(Sm(OH)3)+2 7.62E-17 0.00 Total 1.00E-08 100.00

Sm(OH)4- 1.36E-21 0.00

Ca2(Sm(OH)4)+3 3.94E-22 0.00

Ca3(Sm(OH)6)+3 3.65E-33 0.00

Total 1.00E-08 100.00

Ho(CO3)+ 5.54E-09 55.40 PbCl+ 2.70E-09 26.99 Ra+2 5.42E-09 54.22

HoSiO(OH)3+2 1.62E-09 16.16 Pb+2 1.76E-09 17.64 RaSO4 4.37E-09 43.69

Ho(CO3)2- 1.26E-09 12.62 PbCO3 1.72E-09 17.16 RaCl+ 2.08E-10 2.08

NAGRA NAB 12-52 54



Ho+3 5.31E-10 5.31 PbCl2 9.45E-10 9.45 RaOH+ 2.22E-15 0.00

HoF+2 2.37E-10 2.37 PbOH+ 7.92E-10 7.92 Total 1.00E-08 100.00

Ho(SO4)2- 8.65E-11 0.87 PbHCO3+ 6.01E-10 6.01

HoCl+2 7.76E-11 0.78 PbCl3- 1.20E-10 1.20

Ho(OH)+2 4.76E-11 0.48 Pb(CO3)2-2 3.10E-11 0.31

Ho(HCO3)+2 1.34E-11 0.13 Pb(OH)2 6.17E-12 0.06

Ho(OH)2+ 9.76E-12 0.10 Pb(OH)3- 2.15E-15 0.00

HoF2+ 1.39E-12 0.01 Pb2OH+3 6.99E-18 0.00

Ho(CO3)3-3 4.98E-13 0.00 Pb3(OH)4+2 4.98E-21 0.00

HoCl2+ 3.50E-13 0.00 Pb4(OH)4+4 2.65E-26 0.00

Ho(OH)3 7.27E-15 0.00 Pb6(OH)8+4 3.66E-37 0.00

Ca(Ho(OH)3)+2 5.54E-17 0.00 Total 1.00E-08 100.00

Ho(OH)4- 9.84E-22 0.00

Ca2(Ho(OH)4)+3 2.86E-22 0.00

Ca3(Ho(OH)6)+3 2.65E-33 0.00

Total 1.00E-08 100.00

Th(OH)4 5.95E-09 59.49 PaO2(OH) 6.94E-09 69.36 CaUO2(CO3)3-2 7.76E-09 77.63

Th(OH)2(CO3)2-2 4.04E-09 40.41 PaO2+ 2.95E-09 29.46 Ca2UO2(CO3)3 7.47E-10 7.47


Th(OH)2+2 3.09E-12 0.03 PaO(OH)+2 4.02E-15 0.00 UO2(CO3)3-4 4.42E-10 4.42

Th(OH)4CO3-2 1.42E-12 0.01 PaO(SO4)3-3 2.28E-20 0.00 UCO3(OH)3- 3.36E-10 3.36

55 NAGRA NAB 12-52


ThF3+ 7.48E-13 0.01 PaO(SO4)2- 1.13E-20 0.00 U(OH)4 6.92E-11 0.69

ThOH(CO3)4-5 5.57E-13 0.01 PaO(SO4)+ 1.86E-21 0.00 SrUO2(CO3)3-2 6.31E-11 0.63

ThF2+2 1.80E-13 0.00 Total 1.00E-08 100.00 UO2(CO3)2-2 6.31E-11 0.63

ThOH+3 2.18E-15 0.00 UO2+ 1.97E-11 0.20

ThF+3 1.50E-15 0.00 UO2CO3 3.57E-12 0.04

Th(CO3)5-6 1.35E-15 0.00 UO2CO3F- 2.90E-12 0.03

Th(SO4)2 1.62E-16 0.00 U(OH)3+ 5.87E-13 0.01

ThSO4+2 3.41E-17 0.00 UO2(OH)2 2.56E-13 0.00

Th(SO4)3-2 2.90E-17 0.00 UO2(OH)3- 8.72E-14 0.00

Th4(OH)12+4 1.47E-18 0.00 UO2OH+ 8.65E-14 0.00

Th+4 1.76E-19 0.00 UO2CO3F2-2 4.37E-14 0.00

ThCl+3 1.29E-19 0.00 UO2SiO(OH)3+ 2.68E-14 0.00

Th2(OH)3+5 1.93E-23 0.00 UO2F+ 6.52E-15 0.00

Th2(OH)2+6 1.30E-28 0.00 UO2SO4 2.41E-15 0.00

Ca4Th(OH)8+4 5.12E-32 0.00 UO2F2 2.11E-15 0.00

Th4(OH)8+8 3.93E-36 0.00 UO2+2 1.19E-15 0.00

Th6(OH)15+9 1.77E-39 0.00 (UO2)2CO3(OH)3- 8.78E-16 0.00

Th6(OH)14+10 0.00E+00 0.00 UO2(SO4)2-2 3.68E-16 0.00

Total 1.00E-08 100.00 U(OH)2+2 1.80E-16 0.00

UO2CO3F3-3 1.17E-16 0.00

UO2Cl+ 8.50E-17 0.00

UO2F3- 3.10E-17 0.00

NAGRA NAB 12-52 56


U(CO3)4-4 2.30E-17 0.00

UO2(OH)4-2 4.81E-18 0.00

UO2(SO4)3-4 4.79E-18 0.00

UO2Cl2 4.02E-19 0.00

UO2(CO3)3-5 3.42E-19 0.00

UO2F4-2 6.17E-20 0.00

UF4 1.12E-20 0.00

UF3+ 5.75E-21 0.00

(UO2)2(OH)2+2 1.03E-21 0.00

U(CO3)5-6 7.86E-22 0.00

UF2+2 7.09E-22 0.00

UOH+3 9.20E-23 0.00

UF5- 3.45E-23 0.00

(UO2)3(CO3)6-6 4.85E-24 0.00

UF+3 2.46E-24 0.00

UF6-2 9.25E-25 0.00

(UO2)3(OH)5+ 5.69E-25 0.00

U(SO4)2 4.95E-25 0.00

(UO2)2OH+3 1.21E-25 0.00

USO4+2 4.06E-26 0.00

(UO2)3(OH)7- 1.28E-26 0.00

(UO2)3(OH)4+2 1.96E-28 0.00

57 NAGRA NAB 12-52


U+4 8.14E-29 0.00

UCl+3 6.25E-29 0.00

(UO2)3O(OH)2HCO3+ 1.05E-29 0.00

(UO2)4(OH)7+ 9.20E-32 0.00

Total 1.00E-08 100.00



Np(OH)2+2 1.47E-14 0.00 PuCO3(OH)3- 1.06E-09 10.57 Am+3 2.57E-10 2.57

Np(CO3)5-6 1.14E-17 0.00 PuSO4+ 7.13E-10 7.13 Am(CO3)2- 2.44E-10 2.44

NpOH+3 3.26E-21 0.00 Pu(SO4)2- 2.13E-10 2.13 AmSO4+ 2.23E-10 2.22

NpF2+2 2.82E-22 0.00 Pu+3 2.07E-10 2.07 AmOH+2 1.16E-10 1.16

Np(SO4)2 4.95E-24 0.00 Pu(CO3)2- 1.96E-10 1.96 AmHCO3+2 5.54E-11 0.55

NpF+3 2.46E-24 0.00 PuOH+2 1.86E-10 1.86 Am(OH)2+ 1.89E-11 0.19

NpSO4+2 2.18E-25 0.00 PuCl+2 8.73E-11 0.87 AmF+2 1.35E-11 0.13

Np+4 2.35E-28 0.00 Pu(OH)2+ 3.03E-11 0.30 AmCl+2 1.19E-11 0.12

NpCl+3 1.09E-28 0.00 Pu(OH)4 1.09E-11 0.11 Am(SO4)2- 2.65E-12 0.03

Total 1.00E-08 100.00 PuF+2 1.09E-11 0.11 Am(CO3)3-3 3.83E-13 0.00

Pu(OH)3+ 7.35E-13 0.01 AmF2+ 1.29E-13 0.00

Pu(CO3)3-3 3.08E-13 0.00 AmCl2+ 6.03E-14 0.00

PuF2+ 1.04E-13 0.00 Am(OH)3 3.53E-15 0.00

Pu(OH)3 5.66E-15 0.00 Total 1.00E-08 100.00

Pu(CO3)4-4 4.36E-17 0.00

NAGRA NAB 12-52 58


Pu(OH)2+2 4.51E-18 0.00

Pu(CO3)5-6 8.78E-22 0.00

PuO2+ 7.72E-23 0.00

PuO2CO3- 1.16E-23 0.00

PuOH+3 1.00E-23 0.00

PuF2+2 3.08E-24 0.00

PuO2OH 3.38E-25 0.00

PuSiO(OH)3+3 1.75E-25 0.00

Pu(SO4)2 6.65E-26 0.00

PuF+3 2.04E-26 0.00

PuSO4+2 2.61E-27 0.00

Pu+4 2.56E-30 0.00

PuCl+3 2.37E-30 0.00

PuO2(CO3)3-5 1.61E-32 0.00

Ca4Pu(OH)8+4 3.74E-36 0.00

PuO2CO3 2.34E-38 0.00

PuO2(CO3)2-2 1.40E-38 0.00

PuO2(CO3)3-4 1.15E-39 0.00

PuO2OH+ 8.77E-40 0.00

PuO2(OH)2 4.12E-40 0.00

PuO2SO4 0.00E+00 0.00

PuO2SiO2(OH)2 0.00E+00 0.00

59 NAGRA NAB 12-52


PuO2F+ 0.00E+00 0.00

PuO2+2 0.00E+00 0.00

PuO2(SO4)2-2 0.00E+00 0.00

PuO2SiO(OH)3+ 0.00E+00 0.00

PuO2Cl+ 0.00E+00 0.00

PuO2F2 0.00E+00 0.00

PuO2Cl2 0.00E+00 0.00

(PuO2)2(OH)2+2 0.00E+00 0.00

Total 1.00E-08 100.00

CmSiO(OH)3+2 6.37E-09 63.71

CmCO3+ 2.69E-09 26.87

Cm+3 2.57E-10 2.57

Cm(CO3)2- 2.44E-10 2.44

CmSO4+ 2.23E-10 2.22

CmOH+2 1.16E-10 1.16

CmHCO3+2 5.54E-11 0.55

Cm(OH)2+ 1.89E-11 0.19

CmF+2 1.35E-11 0.13

CmCl+2 1.19E-11 0.12

Cm(SO4)2- 2.65E-12 0.03

Cm(CO3)3-3 3.83E-13 0.00

CmF2+ 1.29E-13 0.00

NAGRA NAB 12-52 60


CmCl2+ 6.03E-14 0.00

Cm(OH)3 3.53E-15 0.00

Total 1.00E-08 100.00

OPA-BD-hs

BeOH+ 7.30E-09 73.03 Co+2 4.90E-09 49.02 Ni+2 7.13E-09 71.25

BeF+ 1.35E-09 13.49 CoCl+ 3.96E-09 39.58 NiCl+ 1.86E-09 18.62

Be+2 4.21E-10 4.21 CoSO4 6.08E-10 6.08 NiSO4 9.92E-10 9.92

Be(OH)2 3.51E-10 3.51 CoCl2 4.23E-10 4.23 NiOH+ 8.90E-12 0.09


BeCl+ 1.45E-10 1.45 Co(OH)+ 1.25E-11 0.12 NiF+ 3.47E-12 0.03

BeCO3 5.68E-11 0.57 CoCO3 6.25E-12 0.06 NiHS+ 2.62E-15 0.00

BeSO4 4.05E-11 0.41 CoCl3- 5.22E-12 0.05 Ni(OH)3- 1.94E-17 0.00

BeF3- 1.07E-11 0.11 CoF+ 2.80E-12 0.03 Ni2OH+3 1.68E-20 0.00

Be(OH)3- 1.17E-12 0.01 CoCl4-2 2.51E-12 0.03 Ni(HS)2 2.12E-21 0.00

Be(SO4)2-2 5.96E-13 0.01 Co(OH)2 4.03E-14 0.00 Ni4(OH)4+4 7.73E-33 0.00


Be3(OH)3+3 5.01E-17 0.00 Co(CO3)2-2 2.56E-16 0.00

Be(OH)4-2 1.71E-19 0.00 Co2(OH)+3 4.69E-20 0.00

Total 1.00E-08 100.00 Co(OH)3- 4.22E-20 0.00

Co(HS)2 6.82E-24 0.00

CoS2O3 1.94E-24 0.00

Co(OH)4-2 1.85E-27 0.00

61 NAGRA NAB 12-52


Co4(OH)4+4 7.56E-36 0.00

Total 1.00E-08 100.00

HSe- 2.04E-09 50.27 Zr(OH)4 1.00E-08 100.00 Nb(OH)5 6.11E-09 61.05

Se4-2 1.90E-09 46.83 Zr4(OH)16 1.41E-15 0.00 NbO3- 3.90E-09 38.95

Se3-2 1.17E-10 2.87 Zr(CO3)4-4 2.92E-16 0.00 Nb(OH)4+ 2.88E-16 0.00


Se2-2 1.80E-13 0.00 Ca2Zr(OH)6+2 2.48E-18 0.00

Se-2 5.91E-17 0.00 Zr(OH)2+2 4.52E-19 0.00

Total 4.06E-09 100.00 Ca3Zr(OH)6+4 2.55E-19 0.00

Zr(OH)6-2 4.70E-21 0.00

ZrF5- 1.03E-21 0.00

ZrF4 6.06E-22 0.00

ZrF6-2 3.20E-22 0.00

ZrF3+ 7.83E-23 0.00

ZrF2+2 2.93E-24 0.00

Zr3(OH)9+3 7.10E-26 0.00

ZrOH+3 3.99E-26 0.00

ZrF+3 1.05E-27 0.00

Zr(SO4)3-2 6.45E-28 0.00

Zr(SO4)2 1.94E-28 0.00

ZrSO4+2 9.88E-30 0.00

ZrCl+3 3.73E-32 0.00

NAGRA NAB 12-52 62


ZrCl2+2 1.77E-32 0.00

Zr+4 1.34E-32 0.00

Zr4(OH)8+8 0.00E+00 0.00

Zr3(OH)4+8 0.00E+00 0.00

Total 1.00E-08 100.00

TcO(OH)2 9.46E-09 94.59 PdCl4-2 7.98E-09 79.76 AgCl4-3 6.45E-09 64.48

TcCO3(OH)2 5.05E-10 5.05 PdCl3- 1.09E-09 10.94 AgCl3-2 1.93E-09 19.27

TcCO3(OH)3- 3.34E-11 0.33 Pd(OH)2 8.26E-10 8.26 AgCl2- 1.59E-09 15.93

TcO(OH)3- 1.87E-12 0.02 PdCl3OH-2 1.00E-10 1.00 AgCl 2.41E-11 0.24

TcO(OH)+ 4.72E-13 0.00 PdCl2 4.15E-12 0.04 Ag(HS) 7.77E-12 0.08

TcO+2 3.45E-18 0.00 PdCl2(OH)2-2 6.32E-13 0.01 Ag+ 3.41E-14 0.00


PdCl+ 6.91E-15 0.00 Ag(SO4)- 1.55E-15 0.00

Pd+2 2.53E-19 0.00 AgCO3- 3.82E-18 0.00

Total 1.00E-08 100.00 Ag(HS)2- 6.91E-19 0.00

Ag(OH) 2.58E-19 0.00

Ag(S2O3)- 6.21E-22 0.00

Ag(SO3)- 5.50E-24 0.00

Ag(OH)2- 3.40E-24 0.00

Ag(CO3)2-3 2.39E-24 0.00

Ag(S2O3)2-3 1.59E-33 0.00

Total 1.00E-08 100.00

63 NAGRA NAB 12-52




Sn(OH)6-2 1.07E-12 0.01 Sm+3 1.92E-09 19.19 EuSO4+ 1.06E-09 10.60

Total 1.00E-08 100.00 SmCl+2 1.25E-09 12.54 EuCl+2 9.13E-10 9.13

Sm(SO4)+ 1.24E-09 12.39 Eu+3 5.83E-10 5.82

SmF+2 3.22E-10 3.22 EuCl2+ 4.99E-10 4.98

Sm(SO4)2- 1.18E-10 1.18 Eu(SO4)2- 1.13E-10 1.13

Sm(CO3)2- 6.82E-11 0.68 EuF+2 3.81E-11 0.38

Sm(OH)+2 5.99E-11 0.60 EuOH+2 3.31E-11 0.33

Sm(HCO3)+2 2.88E-11 0.29 Eu(OH)2+ 4.97E-12 0.05

Sm(OH)2+ 4.11E-12 0.04 Eu(CO3)2- 4.13E-12 0.04

SmF2+ 9.66E-13 0.01 EuF2+ 3.45E-13 0.00

Sm(CO3)3-3 1.45E-14 0.00 Eu(OH)3 9.43E-14 0.00

Sm(OH)3 9.82E-16 0.00 Eu(OH)4- 3.93E-19 0.00

Ca(Sm(OH)3)+2 3.44E-17 0.00 Total 1.00E-08 100.00

Ca2(Sm(OH)4)+3 2.52E-22 0.00

Sm(OH)4- 4.10E-23 0.00

Ca3(Sm(OH)6)+3 1.15E-33 0.00

Total 1.00E-08 100.00

Ho(CO3)+ 4.02E-09 40.17 PbCl2 4.22E-09 42.15 Ra+2 6.57E-09 65.69

HoSiO(OH)3+2 1.70E-09 17.03 PbCl+ 2.79E-09 27.91 RaSO4 2.30E-09 22.97

Ho+3 1.63E-09 16.30 PbCl3- 2.22E-09 22.16 RaCl+ 1.13E-09 11.34

NAGRA NAB 12-52 64


HoCl+2 1.12E-09 11.15 Pb+2 4.06E-10 4.06 RaCO3 1.56E-13 0.00

Ho(SO4)+ 8.36E-10 8.36 PbSO4 1.33E-10 1.33 RaOH+ 9.01E-16 0.00

HoF+2 3.61E-10 3.61 PbHCO3+ 9.23E-11 0.92 Total 1.00E-08 100.00

Ho(CO3)2- 1.83E-10 1.83 PbCO3 8.60E-11 0.86

Ho(OH)+2 5.09E-11 0.51 PbOH+ 6.10E-11 0.61

Ho(SO4)2- 5.01E-11 0.50 Pb(CO3)2-2 2.87E-13 0.00

Ho(HCO3)+2 2.87E-11 0.29 Pb(OH)2 1.53E-13 0.00

HoCl2+ 2.26E-11 0.23 Pb(OH)3- 1.64E-17 0.00

Ho(OH)2+ 3.49E-12 0.03 Pb2OH+3 1.14E-19 0.00

HoF2+ 1.01E-12 0.01 Pb3(OH)4+2 7.01E-25 0.00

Ho(CO3)3-3 1.23E-14 0.00 Pb4(OH)4+4 7.27E-31 0.00

Ho(OH)3 8.34E-16 0.00 Pb6(OH)8+4 0.00E+00 0.00

Ca(Ho(OH)3)+2 2.92E-17 0.00 Total 1.00E-08 100.00

Ca2(Ho(OH)4)+3 2.14E-22 0.00

Ho(OH)4- 3.48E-23 0.00

Ca3(Ho(OH)6)+3 9.77E-34 0.00

Total 1.00E-08 100.00

Th(OH)4 7.92E-09 79.14 PaO2+ 5.69E-09 56.84 CaUO2(CO3)3-2 5.89E-09 58.88

Th(OH)2(CO3)2-2 2.01E-09 20.10 PaO2(OH) 4.30E-09 42.94 Ca2UO2(CO3)3 3.07E-09 30.70

Th(OH)2+2 3.84E-11 0.38 PaO2(OH)2- 2.25E-11 0.23 MgUO2(CO3)3-2 3.72E-10 3.72

ThF4 2.30E-11 0.23 PaO(OH)+2 2.28E-14 0.00 UCO3(OH)3- 3.11E-10 3.11

ThF3+ 8.95E-12 0.09 PaO(SO4)2- 3.48E-20 0.00 UO2+ 1.09E-10 1.08

65 NAGRA NAB 12-52


ThF2+2 4.52E-12 0.05 PaO(SO4)3-3 2.38E-20 0.00 U(OH)4 1.03E-10 1.03

Th(OH)4CO3-2 3.50E-13 0.00 PaO(SO4)+ 1.43E-20 0.00 UO2(CO3)3-4 5.25E-11 0.53

ThOH+3 7.75E-14 0.00 Total 1.00E-08 100.00 UO2(CO3)2-2 4.79E-11 0.48

ThF+3 7.59E-14 0.00 SrUO2(CO3)3-2 2.40E-11 0.24

ThOH(CO3)4-5 2.30E-14 0.00 UO2CO3 1.47E-11 0.15

Th(SO4)2 3.52E-15 0.00 UO2CO3F- 5.22E-12 0.05

ThSO4+2 1.71E-15 0.00 U(OH)3+ 2.72E-12 0.03

Th4(OH)12+4 3.41E-16 0.00 UO2OH+ 5.47E-13 0.01

Th(SO4)3-2 2.32E-16 0.00 UO2(OH)2 5.20E-13 0.01

ThCl+3 6.17E-17 0.00 UO2SiO(OH)3+ 1.67E-13 0.00

Th(CO3)5-6 2.83E-17 0.00 UO2F+ 5.87E-14 0.00

Th+4 1.73E-17 0.00 UO2(OH)3- 5.45E-14 0.00

Th2(OH)3+5 6.68E-21 0.00 UO2CO3F2-2 3.31E-14 0.00

Th2(OH)2+6 1.14E-25 0.00 UO2+2 2.25E-14 0.00

Ca4Th(OH)8+4 2.98E-31 0.00 UO2SO4 1.97E-14 0.00

Th4(OH)8+8 3.47E-32 0.00 UO2F2 8.66E-15 0.00

Th6(OH)15+9 6.22E-35 0.00 UO2Cl+ 7.22E-15 0.00

Th6(OH)14+10 1.24E-39 0.00 U(OH)2+2 2.50E-15 0.00

Total 1.00E-08 100.00 (UO2)2CO3(OH)3- 2.26E-15 0.00

UO2(SO4)2-2 1.11E-15 0.00

UO2Cl2 1.47E-16 0.00

UO2F3- 5.60E-17 0.00

NAGRA NAB 12-52 66


UO2CO3F3-3 3.59E-17 0.00

UO2(SO4)3-4 4.52E-18 0.00

U(CO3)4-4 4.05E-18 0.00

UO2(OH)4-2 8.88E-19 0.00

UF3+ 7.68E-20 0.00

UF4 6.83E-20 0.00

UO2F4-2 4.68E-20 0.00

(UO2)2(OH)2+2 3.96E-20 0.00

UF2+2 1.99E-20 0.00

UO2(CO3)3-5 9.23E-21 0.00

UOH+3 3.66E-21 0.00

UF+3 1.39E-22 0.00

UF5- 9.22E-23 0.00

U(CO3)5-6 1.84E-23 0.00

(UO2)3(OH)5+ 1.48E-23 0.00

(UO2)2OH+3 1.33E-23 0.00

U(SO4)2 1.20E-23 0.00

USO4+2 2.27E-24 0.00

(UO2)3(CO3)6-6 1.30E-24 0.00

UF6-2 1.04E-24 0.00

UCl+3 3.34E-26 0.00

(UO2)3(OH)7- 3.30E-26 0.00

67 NAGRA NAB 12-52


(UO2)3(OH)4+2 1.53E-26 0.00

U+4 8.92E-27 0.00

(UO2)3O(OH)2HCO3+ 5.51E-28 0.00

(UO2)4(OH)7+ 4.86E-30 0.00

Total 1.00E-08 100.00


Np(OH)2+2 1.37E-13 0.00 PuCO3+ 1.51E-09 15.14 AmCO3+ 1.90E-09 19.00

Np(CO3)4-4 3.76E-14 0.00 PuCl+2 1.21E-09 12.12 Am+3 7.71E-10 7.71

Np(CO3)5-6 1.79E-19 0.00 PuSO4+ 9.96E-10 9.96 AmSO4+ 3.14E-10 3.14

NpOH+3 8.73E-20 0.00 Pu+3 6.14E-10 6.14 AmCl+2 1.67E-10 1.67

NpF2+2 5.33E-21 0.00 PuOH+2 1.92E-10 1.92 AmOH+2 1.21E-10 1.21

NpF+3 9.37E-23 0.00 Pu(SO4)2- 1.19E-10 1.19 AmHCO3+2 1.15E-10 1.15

Np(SO4)2 8.10E-23 0.00 PuCO3(OH)3- 8.41E-11 0.84 Am(CO3)2- 3.45E-11 0.35

NpSO4+2 8.22E-24 0.00 Pu(CO3)2- 2.75E-11 0.27 AmF+2 2.01E-11 0.20

NpCl+3 3.91E-26 0.00 PuF+2 1.60E-11 0.16 Am(OH)2+ 6.58E-12 0.07

Np+4 1.73E-26 0.00 Pu(OH)2+ 1.05E-11 0.10 AmCl2+ 3.80E-12 0.04

Total 1.00E-08 100.00 Pu(OH)4 1.39E-12 0.01 Am(SO4)2- 1.50E-12 0.01

Pu(OH)3+ 2.92E-13 0.00 AmF2+ 9.10E-14 0.00

PuF2+ 7.25E-14 0.00 Am(CO3)3-3 9.22E-15 0.00

Pu(CO3)3-3 7.34E-15 0.00 Am(OH)3 3.95E-16 0.00

Pu(OH)3 6.27E-16 0.00 Total 1.00E-08 100.00

Pu(OH)2+2 5.36E-18 0.00

NAGRA NAB 12-52 68


Pu(CO3)4-4 6.59E-19 0.00

PuO2+ 3.64E-23 0.00

PuOH+3 3.43E-23 0.00

PuF2+2 7.42E-24 0.00

Pu(CO3)5-6 1.77E-24 0.00

PuO2CO3- 1.10E-24 0.00

PuSiO(OH)3+3 5.88E-25 0.00

Pu(SO4)2 1.39E-25 0.00

PuF+3 9.89E-26 0.00

PuO2OH 5.12E-26 0.00

PuSO4+2 1.25E-26 0.00

PuCl+3 1.09E-28 0.00

Pu+4 2.41E-29 0.00

PuO2(CO3)3-5 3.73E-35 0.00

Ca4Pu(OH)8+4 2.08E-36 0.00

PuO2CO3 8.26E-39 0.00

PuO2(CO3)2-2 9.12E-40 0.00

PuO2OH+ 4.76E-40 0.00

PuO2(OH)2 0.00E+00 0.00

PuO2SO4 0.00E+00 0.00

PuO2+2 0.00E+00 0.00

PuO2F+ 0.00E+00 0.00

69 NAGRA NAB 12-52


PuO2Cl+ 0.00E+00 0.00

PuO2(CO3)3-4 0.00E+00 0.00

PuO2SiO2(OH)2 0.00E+00 0.00

PuO2SiO(OH)3+ 0.00E+00 0.00

PuO2(SO4)2-2 0.00E+00 0.00

PuO2F2 0.00E+00 0.00

PuO2Cl2 0.00E+00 0.00

(PuO2)2(OH)2+2 0.00E+00 0.00

Total 1.00E-08 100.00

CmSiO(OH)3+2 6.55E-09 65.45

CmCO3+ 1.90E-09 19.00

Cm+3 7.71E-10 7.71

CmSO4+ 3.14E-10 3.14

CmCl+2 1.67E-10 1.67

CmOH+2 1.21E-10 1.21

CmHCO3+2 1.15E-10 1.15

Cm(CO3)2- 3.45E-11 0.35

CmF+2 2.01E-11 0.20

Cm(OH)2+ 6.58E-12 0.07

CmCl2+ 3.80E-12 0.04

Cm(SO4)2- 1.50E-12 0.01

CmF2+ 9.10E-14 0.00

NAGRA NAB 12-52 70


Cm(CO3)3-3 9.22E-15 0.00

Cm(OH)3 3.95E-16 0.00

Total 1.00E-08 100.00

71 NAGRA NAB 12-52

Tab. 2-10: Speciation in porewaters of the Effingen Member calcareous marl and limestone sequences. Species in italics were calculated with supplemental data.


EFF-ref-ls

BeOH+ 8.06E-09 80.63 Co+2 5.59E-09 55.90 Ni+2 7.79E-09 77.86

Be(OH)2 7.62E-10 7.62 CoCl+ 3.67E-09 36.67 NiCl+ 1.65E-09 16.53

BeF+ 6.75E-10 6.75 CoSO4 3.40E-10 3.40 NiSO4 5.32E-10 5.32

Be+2 2.42E-10 2.42 CoCl2 3.27E-10 3.27 NiOH+ 1.87E-11 0.19


BeCl+ 6.79E-11 0.68 Co(OH)+ 2.74E-11 0.27 NiF+ 3.29E-12 0.03



Be(OH)3- 5.14E-12 0.05 CoF+ 2.78E-12 0.03 Ni2OH+3 4.06E-20 0.00

BeF3- 4.37E-12 0.04 CoCl4-2 1.45E-12 0.01 Ni(HS)2 2.58E-21 0.00



Be3(OH)3+3 7.27E-17 0.00 Co(CO3)2-2 1.95E-16 0.00

Be(OH)4-2 1.56E-18 0.00 Co(OH)3- 3.68E-19 0.00

Total 1.00E-08 100.00 Co2(OH)+3 1.23E-19 0.00

Co(HS)2 8.66E-24 0.00

CoS2O3 5.89E-25 0.00

Co(OH)4-2 3.34E-26 0.00

Co4(OH)4+4 2.02E-34 0.00

NAGRA NAB 12-52 72


Total 1.00E-08 100.00

HSe- 3.55E-09 68.29 Zr(OH)4 1.00E-08 100.00 NbO3- 5.60E-09 56.02

Se4-2 1.50E-09 28.76 Zr4(OH)16 1.41E-15 0.00 Nb(OH)5 4.40E-09 43.98

Se3-2 1.52E-10 2.92 Ca2Zr(OH)6+2 1.55E-17 0.00 Nb(OH)4+ 1.05E-16 0.00

H2Se 9.28E-13 0.02 Zr(CO3)4-4 1.01E-17 0.00 Total 1.00E-08 100.00

Se2-2 3.89E-13 0.01 Ca3Zr(OH)6+4 2.28E-18 0.00

Se-2 2.12E-16 0.00 Zr4(OH)15+ 1.47E-18 0.00

Total 5.20E-09 100.00 Zr(OH)2+2 1.20E-19 0.00

Zr(OH)6-2 1.97E-20 0.00

ZrF5- 3.97E-23 0.00

ZrF4 2.55E-23 0.00

ZrF6-2 1.16E-23 0.00

ZrF3+ 3.69E-24 0.00

ZrF2+2 1.59E-25 0.00

Zr3(OH)9+3 1.00E-26 0.00

ZrOH+3 5.63E-27 0.00

ZrF+3 6.72E-29 0.00

Zr(SO4)3-2 5.89E-30 0.00

Zr(SO4)2 3.27E-30 0.00

ZrSO4+2 3.39E-31 0.00

ZrCl+3 2.23E-33 0.00

Zr+4 1.04E-33 0.00

73 NAGRA NAB 12-52


ZrCl2+2 8.35E-34 0.00

Zr4(OH)8+8 0.00E+00 0.00

Zr3(OH)4+8 0.00E+00 0.00

Total 1.00E-08 100.00


TcCO3(OH)2 1.07E-10 1.07 Pd(OH)2 3.94E-09 39.39 AgCl3-2 2.01E-09 20.10

TcCO3(OH)3- 1.42E-11 0.14 PdCl3- 7.99E-10 7.99 AgCl2- 1.90E-09 18.95



TcO+2 9.33E-19 0.00 PdCl2(OH)2-2 2.26E-12 0.02 Ag+ 5.69E-14 0.00


PdCl+ 7.08E-15 0.00 Ag(SO4)- 1.34E-15 0.00

Pd+2 3.18E-19 0.00 AgCO3- 5.21E-18 0.00

Total 1.00E-08 100.00 Ag(HS)2- 1.35E-18 0.00

Ag(OH) 8.47E-19 0.00

Ag(S2O3)- 2.91E-22 0.00

Ag(OH)2- 2.26E-23 0.00

Ag(SO3)- 6.77E-24 0.00

Ag(CO3)2-3 2.95E-24 0.00

Ag(S2O3)2-3 2.31E-34 0.00

Total 1.00E-08 100.00

NAGRA NAB 12-52 74


Sn(OH)4 7.89E-09 78.93 SmSiO(OH)3+2 3.79E-09 37.90 EuSiO(OH)3+2 7.21E-09 72.10

Sn(OH)5- 2.10E-09 21.03 Sm(CO3)+ 2.22E-09 22.15 EuCO3+ 1.03E-09 10.34

Sn(OH)6-2 3.99E-12 0.04 Sm+3 1.93E-09 19.30 EuCl+2 5.61E-10 5.61

Total 1.00E-08 100.00 SmCl+2 9.99E-10 9.99 Eu+3 4.52E-10 4.52

Sm(SO4)+ 5.81E-10 5.81 EuSO4+ 3.83E-10 3.83

SmF+2 2.75E-10 2.75 EuCl2+ 2.49E-10 2.49

Sm(OH)+2 1.13E-10 1.13 EuOH+2 4.81E-11 0.48

Sm(CO3)2- 4.14E-11 0.41 EuF+2 2.50E-11 0.25

Sm(SO4)2- 2.85E-11 0.28 Eu(SO4)2- 2.11E-11 0.21

Sm(OH)2+ 1.49E-11 0.15 Eu(OH)2+ 1.39E-11 0.14

Sm(HCO3)+2 1.12E-11 0.11 Eu(CO3)2- 1.93E-12 0.02

SmF2+ 7.17E-13 0.01 Eu(OH)3 5.18E-13 0.01

Sm(CO3)3-3 7.94E-15 0.00 EuF2+ 1.97E-13 0.00

Sm(OH)3 7.00E-15 0.00 Eu(OH)4- 4.36E-18 0.00

Ca(Sm(OH)3)+2 3.16E-16 0.00 Total 1.00E-08 100.00

Ca2(Sm(OH)4)+3 6.02E-21 0.00

Sm(OH)4- 5.89E-22 0.00

Ca3(Sm(OH)6)+3 1.34E-31 0.00

Total 1.00E-08 100.00

HoSiO(OH)3+2 3.32E-09 33.23 PbCl2 4.02E-09 40.21 Ra+2 7.62E-09 76.23

Ho(CO3)+ 3.08E-09 30.78 PbCl+ 3.20E-09 31.96 RaSO4 1.31E-09 13.08

Ho+3 1.69E-09 16.92 PbCl3- 1.81E-09 18.07 RaCl+ 1.07E-09 10.69

75 NAGRA NAB 12-52


HoCl+2 9.17E-10 9.17 Pb+2 5.72E-10 5.72 RaCO3 1.41E-13 0.00

Ho(SO4)+ 4.05E-10 4.05 PbOH+ 1.65E-10 1.65 RaOH+ 2.01E-15 0.00

HoF+2 3.18E-10 3.18 PbCO3 9.40E-11 0.94 Total 1.00E-08 100.00

Ho(CO3)2- 1.15E-10 1.15 PbSO4 9.17E-11 0.92

Ho(OH)+2 9.89E-11 0.99 PbHCO3+ 5.15E-11 0.51

HoCl2+ 1.51E-11 0.15 Pb(OH)2 8.13E-13 0.01

Ho(OH)2+ 1.30E-11 0.13 Pb(CO3)2-2 2.69E-13 0.00

Ho(SO4)2- 1.25E-11 0.13 Pb(OH)3- 1.76E-16 0.00

Ho(HCO3)+2 1.15E-11 0.12 Pb2OH+3 4.58E-19 0.00

HoF2+ 7.74E-13 0.01 Pb3(OH)4+2 2.80E-23 0.00

Ho(CO3)3-3 6.96E-15 0.00 Pb4(OH)4+4 4.54E-29 0.00

Ho(OH)3 6.14E-15 0.00 Pb6(OH)8+4 0.00E+00 0.00

Ca(Ho(OH)3)+2 2.77E-16 0.00 Total 1.00E-08 100.00

Ca2(Ho(OH)4)+3 5.28E-21 0.00

Ho(OH)4- 5.17E-22 0.00

Ca3(Ho(OH)6)+3 1.17E-31 0.00

Total 1.00E-08 100.00


Th(OH)2(CO3)2-2 4.28E-10 4.28 PaO2+ 3.99E-09 39.94 Ca2UO2(CO3)3 2.91E-09 29.13

Th(OH)2+2 1.22E-11 0.12 PaO2(OH)2- 6.30E-11 0.63 UCO3(OH)3- 8.56E-10 8.55

ThF4 1.17E-12 0.01 PaO(OH)+2 8.39E-15 0.00 U(OH)4 6.82E-10 6.82

ThF3+ 5.10E-13 0.01 PaO(SO4)2- 1.64E-21 0.00 UO2+ 3.04E-10 3.04

NAGRA NAB 12-52 76


Th(OH)4CO3-2 3.63E-13 0.00 PaO(SO4)+ 1.31E-21 0.00 MgUO2(CO3)3-2 3.03E-10 3.03

ThF2+2 2.96E-13 0.00 PaO(SO4)3-3 6.42E-22 0.00 UO2(CO3)3-4 4.07E-11 0.41


ThF+3 5.86E-15 0.00 SrUO2(CO3)3-2 3.09E-11 0.31

ThOH(CO3)4-5 2.14E-15 0.00 UO2CO3 1.39E-11 0.14

Th(SO4)2 7.15E-17 0.00 U(OH)3+ 9.14E-12 0.09

ThSO4+2 7.08E-17 0.00 UO2CO3F- 4.53E-12 0.05

Th4(OH)12+4 5.60E-17 0.00 UO2(OH)2 2.40E-12 0.02

ThCl+3 4.45E-18 0.00 UO2OH+ 1.28E-12 0.01

Th(SO4)3-2 2.56E-18 0.00 UO2(OH)3- 5.09E-13 0.01

Th+4 1.61E-18 0.00 UO2SiO(OH)3+ 3.93E-13 0.00

Th(CO3)5-6 1.24E-18 0.00 UO2F+ 6.24E-14 0.00

Th2(OH)3+5 4.23E-22 0.00 UO2+2 2.75E-14 0.00

Th2(OH)2+6 4.15E-27 0.00 UO2CO3F2-2 2.70E-14 0.00

Ca4Th(OH)8+4 1.57E-29 0.00 (UO2)2CO3(OH)3- 2.00E-14 0.00

Th4(OH)8+8 6.62E-34 0.00 UO2SO4 1.18E-14 0.00

Th6(OH)15+9 1.08E-36 0.00 UO2F2 8.21E-15 0.00

Th6(OH)14+10 0.00E+00 0.00 UO2Cl+ 7.17E-15 0.00

Total 1.00E-08 100.00 U(OH)2+2 4.38E-15 0.00

UO2(SO4)2-2 3.62E-16 0.00

UO2Cl2 1.22E-16 0.00

UO2F3- 4.86E-17 0.00

77 NAGRA NAB 12-52


UO2CO3F3-3 2.81E-17 0.00

UO2(OH)4-2 1.72E-17 0.00

U(CO3)4-4 9.24E-19 0.00

UO2(SO4)3-4 8.84E-19 0.00

(UO2)2(OH)2+2 2.24E-19 0.00

UO2F4-2 3.82E-20 0.00

UF3+ 2.40E-20 0.00

UO2(CO3)3-5 1.91E-20 0.00

UF4 1.91E-20 0.00

UF2+2 7.15E-21 0.00

UOH+3 3.42E-21 0.00

(UO2)3(OH)5+ 7.42E-22 0.00

UF+3 5.90E-23 0.00

(UO2)2OH+3 4.00E-23 0.00

UF5- 2.36E-23 0.00

(UO2)3(OH)7- 6.58E-24 0.00

U(CO3)5-6 4.42E-24 0.00

U(SO4)2 1.34E-24 0.00

(UO2)3(CO3)6-6 9.51E-25 0.00

USO4+2 5.17E-25 0.00

(UO2)3(OH)4+2 3.99E-25 0.00

UF6-2 2.50E-25 0.00

NAGRA NAB 12-52 78


UCl+3 1.32E-26 0.00

(UO2)3O(OH)2HCO3+ 5.67E-27 0.00

U+4 4.57E-27 0.00

(UO2)4(OH)7+ 1.13E-27 0.00

Total 1.00E-08 100.00



Np(CO3)4-4 1.29E-15 0.00 PuCl+2 7.04E-10 7.04 Am+3 5.11E-10 5.11

NpOH+3 1.23E-20 0.00 Pu+3 4.51E-10 4.51 AmOH+2 1.50E-10 1.50


NpF2+2 2.89E-22 0.00 PuOH+2 2.63E-10 2.63 AmCl+2 8.76E-11 0.88

NpF+3 5.99E-24 0.00 PuCO3(OH)3- 1.52E-10 1.52 AmHCO3+2 2.95E-11 0.29

Np(SO4)2 1.36E-24 0.00 Pu(OH)2+ 2.76E-11 0.28 Am(OH)2+ 1.57E-11 0.16

NpSO4+2 2.82E-25 0.00 Pu(SO4)2- 2.10E-11 0.21 Am(CO3)2- 1.38E-11 0.14

NpCl+3 2.33E-27 0.00 Pu(CO3)2- 1.22E-11 0.12 AmF+2 1.13E-11 0.11

Np+4 1.34E-27 0.00 PuF+2 9.94E-12 0.10 AmCl2+ 1.62E-12 0.02


Pu(OH)3+ 6.46E-13 0.01 AmF2+ 4.45E-14 0.00

PuF2+ 3.93E-14 0.00 Am(CO3)3-3 3.33E-15 0.00

Pu(OH)3 3.26E-15 0.00 Am(OH)3 1.85E-15 0.00

Pu(CO3)3-3 2.94E-15 0.00 Total 1.00E-08 100.00

Pu(OH)2+2 6.17E-18 0.00

79 NAGRA NAB 12-52


Pu(CO3)4-4 9.89E-20 0.00

PuO2+ 6.70E-23 0.00

PuOH+3 2.11E-23 0.00

PuF2+2 1.75E-24 0.00

PuO2CO3- 1.65E-24 0.00

PuSiO(OH)3+3 3.63E-25 0.00

Pu(CO3)5-6 2.79E-25 0.00

PuO2OH 1.86E-25 0.00

PuF+3 2.76E-26 0.00

Pu(SO4)2 1.02E-26 0.00

PuSO4+2 1.87E-27 0.00

PuCl+3 2.82E-29 0.00

Pu+4 8.12E-30 0.00

Ca4Pu(OH)8+4 3.96E-34 0.00

PuO2(CO3)3-5 5.06E-35 0.00

PuO2CO3 5.15E-39 0.00

PuO2OH+ 7.34E-40 0.00

PuO2(CO3)2-2 4.88E-40 0.00

PuO2(OH)2 2.18E-40 0.00

PuO2+2 0.00E+00 0.00

PuO2SO4 0.00E+00 0.00

PuO2SiO2(OH)2 0.00E+00 0.00

NAGRA NAB 12-52 80


PuO2F+ 0.00E+00 0.00

PuO2Cl+ 0.00E+00 0.00

PuO2SiO(OH)3+ 0.00E+00 0.00

PuO2(CO3)3-4 0.00E+00 0.00

PuO2(SO4)2-2 0.00E+00 0.00

PuO2F2 0.00E+00 0.00

PuO2Cl2 0.00E+00 0.00

(PuO2)2(OH)2+2 0.00E+00 0.00

Total 1.00E-08 100.00

CmSiO(OH)3+2 8.15E-09 81.54

CmCO3+ 9.29E-10 9.29

Cm+3 5.11E-10 5.11

CmOH+2 1.50E-10 1.50

CmSO4+ 9.71E-11 0.97

CmCl+2 8.76E-11 0.88

CmHCO3+2 2.95E-11 0.29

Cm(OH)2+ 1.57E-11 0.16

Cm(CO3)2- 1.38E-11 0.14

CmF+2 1.13E-11 0.11

CmCl2+ 1.62E-12 0.02

Cm(SO4)2- 2.38E-13 0.00

CmF2+ 4.45E-14 0.00

81 NAGRA NAB 12-52


Cm(CO3)3-3 3.33E-15 0.00

Cm(OH)3 1.85E-15 0.00

Total 1.00E-08 100.00

EFF-ls-lcl

BeOH+ 7.03E-09 70.27 Co+2 7.46E-09 74.57 Ni+2 8.79E-09 87.83

BeF+ 1.53E-09 15.30 CoCl+ 1.89E-09 18.94 NiCl+ 7.22E-10 7.22

BeF2 5.12E-10 5.11 CoSO4 3.47E-10 3.47 NiSO4 4.59E-10 4.59

Be(OH)2 4.00E-10 4.00 CoHCO3+ 1.90E-10 1.90 NiCO3 1.93E-11 0.19

Be+2 3.62E-10 3.62 CoCl2 6.76E-11 0.68 NiOH+ 1.23E-11 0.12

BeCO3 9.01E-11 0.90 Co(OH)+ 2.13E-11 0.21 NiF+ 5.63E-12 0.06

BeCl+ 3.93E-11 0.39 CoCO3 1.75E-11 0.18 NiHS+ 5.26E-15 0.00

BeF3- 2.52E-11 0.25 CoF+ 5.62E-12 0.06 Ni(OH)3- 3.99E-17 0.00

BeSO4 1.31E-11 0.13 CoCl3- 2.95E-13 0.00 Ni2OH+3 3.22E-20 0.00

Be(OH)3- 1.68E-12 0.02 Co(OH)2 8.13E-14 0.00 Ni(HS)2 7.34E-21 0.00



Be3(OH)3+3 5.33E-17 0.00 Co(CO3)2-2 1.68E-15 0.00

Be(OH)4-2 3.29E-19 0.00 Co2(OH)+3 1.37E-19 0.00

Total 1.00E-08 100.00 Co(OH)3- 1.07E-19 0.00

Co(HS)2 2.91E-23 0.00

CoS2O3 1.61E-24 0.00

Co(OH)4-2 6.29E-27 0.00

NAGRA NAB 12-52 82


Co4(OH)4+4 9.04E-35 0.00

Total 1.00E-08 100.00

HSe- 2.97E-09 62.35 Zr(OH)4 1.00E-08 100.00 Nb(OH)5 5.65E-09 56.52

Se4-2 1.66E-09 34.84 Zr(CO3)4-4 3.91E-15 0.00 NbO3- 4.35E-09 43.48

Se3-2 1.32E-10 2.78 Zr4(OH)16 1.41E-15 0.00 Nb(OH)4+ 2.25E-16 0.00


Se2-2 2.65E-13 0.01 Ca2Zr(OH)6+2 9.67E-19 0.00

Se-2 1.13E-16 0.00 Zr(OH)2+2 3.41E-19 0.00

Total 4.76E-09 100.00 Ca3Zr(OH)6+4 6.84E-20 0.00

Zr(OH)6-2 7.91E-21 0.00

ZrF5- 2.95E-21 0.00

ZrF6-2 1.45E-21 0.00

ZrF4 1.17E-21 0.00

ZrF3+ 1.08E-22 0.00

ZrF2+2 3.07E-24 0.00

Zr3(OH)9+3 5.08E-26 0.00

ZrOH+3 2.85E-26 0.00

ZrF+3 8.86E-28 0.00

Zr(SO4)3-2 2.45E-29 0.00

Zr(SO4)2 1.55E-29 0.00

ZrSO4+2 2.10E-30 0.00

Zr+4 9.68E-33 0.00

83 NAGRA NAB 12-52


ZrCl+3 7.50E-33 0.00

ZrCl2+2 1.05E-33 0.00

Zr4(OH)8+8 0.00E+00 0.00

Zr3(OH)4+8 0.00E+00 0.00

Total 1.00E-08 100.00






TcO+2 2.29E-18 0.00 PdCl2(OH)2-2 8.90E-13 0.01 Ag+ 8.32E-13 0.01


PdCl+ 1.73E-14 0.00 Ag(SO4)- 1.60E-14 0.00

Pd+2 2.02E-18 0.00 AgCO3- 1.94E-16 0.00

Total 1.00E-08 100.00 Ag(HS)2- 5.34E-17 0.00

Ag(OH) 7.46E-18 0.00

Ag(S2O3)- 9.33E-21 0.00

Ag(CO3)2-3 3.19E-22 0.00

Ag(OH)2- 1.24E-22 0.00

Ag(SO3)- 8.52E-23 0.00

Ag(S2O3)2-3 1.86E-32 0.00

Total 1.00E-08 100.00

NAGRA NAB 12-52 84




Sn(OH)6-2 1.74E-12 0.02 Sm+3 1.83E-09 18.29 Eu+3 6.06E-10 6.06

Total 1.00E-08 100.00 Sm(SO4)+ 3.93E-10 3.93 EuSO4+ 3.67E-10 3.67

SmF+2 3.82E-10 3.81 EuCl+2 2.81E-10 2.81

SmCl+2 3.54E-10 3.54 EuF+2 4.92E-11 0.49

Sm(CO3)2- 2.21E-10 2.21 EuCl2+ 4.83E-11 0.48

Sm(OH)+2 6.02E-11 0.60 EuOH+2 3.63E-11 0.36

Sm(HCO3)+2 4.07E-11 0.41 Eu(SO4)2- 1.65E-11 0.17

Sm(SO4)2- 1.58E-11 0.16 Eu(CO3)2- 1.46E-11 0.15

Sm(OH)2+ 4.62E-12 0.05 Eu(OH)2+ 6.09E-12 0.06

SmF2+ 1.51E-12 0.02 EuF2+ 5.87E-13 0.01

Sm(CO3)3-3 1.24E-13 0.00 Eu(OH)3 1.37E-13 0.00

Sm(OH)3 1.31E-15 0.00 Eu(OH)4- 7.20E-19 0.00

Ca(Sm(OH)3)+2 2.49E-17 0.00 Total 1.00E-08 100.00

Ca2(Sm(OH)4)+3 1.25E-22 0.00

Sm(OH)4- 6.87E-23 0.00

Ca3(Sm(OH)6)+3 4.09E-34 0.00

Total 1.00E-08 100.00

Ho(CO3)+ 5.57E-09 55.65 PbCl+ 3.93E-09 39.33 Ra+2 8.44E-09 84.35

HoSiO(OH)3+2 1.54E-09 15.41 PbCl2 1.98E-09 19.82 RaSO4 1.11E-09 11.07

Ho+3 1.38E-09 13.79 Pb+2 1.82E-09 18.20 RaCl+ 4.58E-10 4.58

85 NAGRA NAB 12-52


Ho(CO3)2- 5.27E-10 5.27 PbCO3 7.10E-10 7.10 RaCO3 3.69E-13 0.00

HoF+2 3.79E-10 3.79 PbHCO3+ 6.52E-10 6.52 RaOH+ 1.29E-15 0.00

HoCl+2 2.80E-10 2.80 PbCl3- 3.69E-10 3.69 Total 1.00E-08 100.00

Ho(SO4)+ 2.36E-10 2.36 PbOH+ 3.06E-10 3.05

Ho(OH)+2 4.54E-11 0.45 PbSO4 2.23E-10 2.23

Ho(HCO3)+2 3.61E-11 0.36 Pb(CO3)2-2 5.54E-12 0.06

Ho(SO4)2- 5.96E-12 0.06 Pb(OH)2 9.07E-13 0.01

Ho(OH)2+ 3.48E-12 0.03 Pb(OH)3- 1.22E-16 0.00

HoCl2+ 1.78E-12 0.02 Pb2OH+3 2.89E-18 0.00

HoF2+ 1.40E-12 0.01 Pb3(OH)4+2 1.11E-22 0.00

Ho(CO3)3-3 9.32E-14 0.00 Pb4(OH)4+4 6.55E-28 0.00

Ho(OH)3 9.87E-16 0.00 Pb6(OH)8+4 1.96E-40 0.00

Ca(Ho(OH)3)+2 1.88E-17 0.00 Total 1.00E-08 100.00

Ca2(Ho(OH)4)+3 9.39E-23 0.00

Ho(OH)4- 5.18E-23 0.00

Ca3(Ho(OH)6)+3 3.08E-34 0.00

Total 1.00E-08 100.00




Th(OH)2+2 1.99E-11 0.20 PaO(OH)+2 1.92E-14 0.00 UCO3(OH)3- 3.10E-10 3.10

ThF3+ 8.50E-12 0.08 PaO(SO4)2- 3.90E-21 0.00 UO2(CO3)3-4 1.89E-10 1.89

NAGRA NAB 12-52 86


ThF2+2 3.25E-12 0.03 PaO(SO4)+ 3.78E-21 0.00 SrUO2(CO3)3-2 1.43E-10 1.43

Th(OH)4CO3-2 5.62E-13 0.01 PaO(SO4)3-3 1.43E-21 0.00 U(OH)4 5.85E-11 0.58

ThOH(CO3)4-5 3.38E-13 0.00 Total 1.00E-08 100.00 UO2(CO3)2-2 5.81E-11 0.58

ThF+3 4.40E-14 0.00 UO2+ 4.15E-11 0.42

ThOH+3 3.81E-14 0.00 UO2CO3 7.62E-12 0.08

Th(CO3)5-6 9.79E-16 0.00 UO2CO3F- 4.02E-12 0.04

ThSO4+2 2.51E-16 0.00 U(OH)3+ 1.30E-12 0.01

Th(SO4)2 1.94E-16 0.00 UO2(OH)2 1.94E-13 0.00

Th4(OH)12+4 5.49E-17 0.00 UO2OH+ 1.72E-13 0.00

Th+4 8.54E-18 0.00 UO2SiO(OH)3+ 5.33E-14 0.00

ThCl+3 8.53E-18 0.00 UO2CO3F2-2 4.02E-14 0.00

Th(SO4)3-2 6.07E-18 0.00 UO2(OH)3- 2.56E-14 0.00

Th2(OH)3+5 2.43E-21 0.00 UO2F+ 2.18E-14 0.00

Th2(OH)2+6 4.69E-26 0.00 UO2+2 6.32E-15 0.00

Ca4Th(OH)8+4 3.96E-32 0.00 UO2F2 4.49E-15 0.00

Th4(OH)8+8 1.04E-32 0.00 UO2SO4 2.08E-15 0.00

Th6(OH)15+9 1.20E-35 0.00 U(OH)2+2 1.07E-15 0.00

Th6(OH)14+10 3.43E-40 0.00 UO2Cl+ 6.39E-16 0.00

Total 1.00E-08 100.00 (UO2)2CO3(OH)3- 5.50E-16 0.00

UO2CO3F3-3 7.27E-17 0.00

UO2(SO4)2-2 5.59E-17 0.00

UO2F3- 4.31E-17 0.00

87 NAGRA NAB 12-52


U(CO3)4-4 3.08E-17 0.00

UO2Cl2 4.34E-18 0.00

UO2(OH)4-2 5.58E-19 0.00

UO2(SO4)3-4 1.37E-19 0.00

UF4 7.49E-20 0.00

UO2(CO3)3-5 6.45E-20 0.00

UF3+ 6.03E-20 0.00

UO2F4-2 5.68E-20 0.00

UF2+2 1.18E-20 0.00

(UO2)2(OH)2+2 4.16E-21 0.00

UOH+3 1.49E-21 0.00

U(CO3)5-6 5.27E-22 0.00

UF5- 1.50E-22 0.00

UF+3 6.67E-23 0.00

(UO2)3(CO3)6-6 4.72E-24 0.00

UF6-2 2.67E-24 0.00

(UO2)2OH+3 1.32E-24 0.00

(UO2)3(OH)5+ 6.50E-25 0.00

U(SO4)2 5.47E-25 0.00

USO4+2 2.75E-25 0.00

UCl+3 3.82E-27 0.00

U+4 3.65E-27 0.00

NAGRA NAB 12-52 88


(UO2)3(OH)7- 2.17E-27 0.00

(UO2)3(OH)4+2 5.99E-28 0.00

(UO2)3O(OH)2HCO3+ 3.36E-29 0.00

(UO2)4(OH)7+ 7.96E-32 0.00

Total 1.00E-08 100.00



Np(OH)2+2 1.03E-13 0.00 Pu+3 6.22E-10 6.22 Am+3 6.72E-10 6.71

Np(CO3)5-6 9.01E-18 0.00 PuCl+2 3.64E-10 3.64 AmHCO3+2 1.49E-10 1.49

NpOH+3 6.24E-20 0.00 PuSO4+ 3.36E-10 3.36 AmOH+2 1.11E-10 1.11

NpF2+2 5.58E-21 0.00 PuOH+2 2.05E-10 2.05 Am(CO3)2- 1.02E-10 1.02

NpF+3 7.89E-23 0.00 PuCO3(OH)3- 1.71E-10 1.71 AmSO4+ 9.11E-11 0.91

Np(SO4)2 6.47E-24 0.00 Pu(CO3)2- 9.47E-11 0.95 AmCl+2 4.31E-11 0.43

NpSO4+2 1.75E-24 0.00 PuF+2 2.01E-11 0.20 AmF+2 2.17E-11 0.22

Np+4 1.25E-26 0.00 Pu(SO4)2- 1.70E-11 0.17 Am(OH)2+ 6.75E-12 0.07

NpCl+3 7.85E-27 0.00 Pu(OH)2+ 1.25E-11 0.12 AmCl2+ 3.08E-13 0.00


Pu(OH)3+ 2.87E-13 0.00 AmF2+ 1.30E-13 0.00

PuF2+ 1.20E-13 0.00 Am(CO3)3-3 7.19E-14 0.00

Pu(CO3)3-3 6.66E-14 0.00 Am(OH)3 4.81E-16 0.00

Pu(OH)3 8.88E-16 0.00 Total 1.00E-08 100.00

Pu(CO3)4-4 1.03E-17 0.00

89 NAGRA NAB 12-52


Pu(OH)2+2 4.71E-18 0.00

Pu(CO3)5-6 1.04E-22 0.00

PuO2+ 2.86E-23 0.00

PuOH+3 2.85E-23 0.00

PuF2+2 9.05E-24 0.00

PuO2CO3- 1.79E-24 0.00

PuSiO(OH)3+3 4.97E-25 0.00

PuF+3 9.71E-26 0.00

PuO2OH 4.77E-26 0.00

Pu(SO4)2 1.29E-26 0.00

PuSO4+2 3.11E-27 0.00

PuCl+3 2.54E-29 0.00

Pu+4 2.02E-29 0.00

PuO2(CO3)3-5 5.33E-34 0.00

Ca4Pu(OH)8+4 4.69E-37 0.00

PuO2CO3 8.78E-39 0.00

PuO2(CO3)2-2 2.27E-39 0.00

PuO2OH+ 3.07E-40 0.00

PuO2(CO3)3-4 0.00E+00 0.00

PuO2(OH)2 0.00E+00 0.00

PuO2+2 0.00E+00 0.00

PuO2F+ 0.00E+00 0.00

NAGRA NAB 12-52 90


PuO2SO4 0.00E+00 0.00

PuO2SiO2(OH)2 0.00E+00 0.00

PuO2SiO(OH)3+ 0.00E+00 0.00

PuO2Cl+ 0.00E+00 0.00

PuO2F2 0.00E+00 0.00

PuO2(SO4)2-2 0.00E+00 0.00

PuO2Cl2 0.00E+00 0.00

(PuO2)2(OH)2+2 0.00E+00 0.00

Total 1.00E-08 100.00

CmSiO(OH)3+2 6.10E-09 60.94

CmCO3+ 2.71E-09 27.09

Cm+3 6.72E-10 6.71

CmHCO3+2 1.49E-10 1.49

CmOH+2 1.11E-10 1.11

Cm(CO3)2- 1.02E-10 1.02

CmSO4+ 9.11E-11 0.91

CmCl+2 4.31E-11 0.43

CmF+2 2.17E-11 0.22

Cm(OH)2+ 6.75E-12 0.07

CmCl2+ 3.08E-13 0.00

Cm(SO4)2- 1.83E-13 0.00

CmF2+ 1.30E-13 0.00

91 NAGRA NAB 12-52


Cm(CO3)3-3 7.19E-14 0.00

Cm(OH)3 4.81E-16 0.00

Total 1.00E-08 100.00

EFF-ls-hsf

BeOH+ 7.59E-09 75.86 Co+2 5.80E-09 58.03 Ni+2 7.31E-09 73.06

BeF+ 1.04E-09 10.38 CoCl+ 2.81E-09 28.07 NiSO4 1.52E-09 15.19

Be(OH)2 6.23E-10 6.23 CoSO4 1.08E-09 10.75 NiCl+ 1.14E-09 11.43

BeF2 3.14E-10 3.14 CoCl2 1.90E-10 1.90 NiOH+ 1.47E-11 0.15

Be+2 2.71E-10 2.71 CoHCO3+ 8.34E-11 0.83 NiCO3 1.32E-11 0.13

BeCl+ 5.60E-11 0.56 Co(OH)+ 2.39E-11 0.24 NiF+ 4.25E-12 0.04


BeSO4 3.89E-11 0.39 CoF+ 3.96E-12 0.04 Ni(OH)3- 9.94E-17 0.00

BeF3- 1.40E-11 0.14 CoCl3- 1.58E-12 0.02 Ni2OH+3 3.20E-20 0.00




Be3(OH)3+3 6.67E-17 0.00 Co(CO3)2-2 8.75E-16 0.00

Be(OH)4-2 1.06E-18 0.00 Co(OH)3- 2.50E-19 0.00

Total 1.00E-08 100.00 Co2(OH)+3 1.19E-19 0.00

Co(HS)2 1.35E-23 0.00

CoS2O3 2.66E-24 0.00

Co(OH)4-2 2.10E-26 0.00

NAGRA NAB 12-52 92


Co4(OH)4+4 1.42E-34 0.00

Total 1.00E-08 100.00

HSe- 2.81E-09 60.54 Zr(OH)4 1.00E-08 100.00 NbO3- 5.31E-09 53.11

Se4-2 1.69E-09 36.25 Zr4(OH)16 1.41E-15 0.00 Nb(OH)5 4.69E-09 46.89

Se3-2 1.48E-10 3.19 Zr(CO3)4-4 4.01E-16 0.00 Nb(OH)4+ 1.29E-16 0.00

H2Se 8.22E-13 0.02 Ca2Zr(OH)6+2 2.98E-18 0.00 Total 1.00E-08 100.00

Se2-2 3.28E-13 0.01 Zr4(OH)15+ 1.69E-18 0.00

Se-2 1.55E-16 0.00 Ca3Zr(OH)6+4 2.55E-19 0.00

Total 4.65E-09 100.00 Zr(OH)2+2 1.64E-19 0.00

Zr(OH)6-2 1.63E-20 0.00

ZrF5- 4.15E-22 0.00

ZrF6-2 1.83E-22 0.00

ZrF4 1.82E-22 0.00

ZrF3+ 1.86E-23 0.00

ZrF2+2 5.81E-25 0.00

Zr3(OH)9+3 1.69E-26 0.00

ZrOH+3 9.48E-27 0.00

Zr(SO4)3-2 3.54E-28 0.00

ZrF+3 1.85E-28 0.00

Zr(SO4)2 5.68E-29 0.00

ZrSO4+2 1.93E-30 0.00

ZrCl+3 3.29E-33 0.00

93 NAGRA NAB 12-52


Zr+4 2.22E-33 0.00

ZrCl2+2 8.80E-34 0.00

Zr4(OH)8+8 0.00E+00 0.00

Zr3(OH)4+8 0.00E+00 0.00

Total 1.00E-08 100.00

TcO(OH)2 9.69E-09 96.93 Pd(OH)2 5.61E-09 56.14 AgCl4-3 5.34E-09 53.35

TcCO3(OH)2 2.71E-10 2.71 PdCl4-2 3.57E-09 35.71 AgCl2- 2.46E-09 24.57




TcO+2 1.21E-18 0.00 PdCl2(OH)2-2 2.05E-12 0.02 Ag+ 1.23E-13 0.00


PdCl+ 1.02E-14 0.00 Ag(SO4)- 9.38E-15 0.00

Pd+2 6.22E-19 0.00 AgCO3- 2.34E-17 0.00

Total 1.00E-08 100.00 Ag(HS)2- 4.67E-18 0.00

Ag(OH) 1.59E-18 0.00

Ag(S2O3)- 2.92E-21 0.00

Ag(OH)2- 3.80E-23 0.00

Ag(SO3)- 3.64E-23 0.00

Ag(CO3)2-3 3.14E-23 0.00

Ag(S2O3)2-3 1.23E-32 0.00

Total 1.00E-08 100.00

NAGRA NAB 12-52 94




Sn(OH)6-2 3.39E-12 0.03 Sm+3 1.56E-09 15.61 EuSO4+ 1.08E-09 10.79

Total 1.00E-08 100.00 Sm(SO4)+ 1.34E-09 13.42 Eu+3 4.46E-10 4.46

SmCl+2 5.77E-10 5.77 EuCl+2 3.95E-10 3.95

SmF+2 2.96E-10 2.96 Eu(SO4)2- 1.93E-10 1.93

Sm(SO4)2- 2.13E-10 2.13 EuCl2+ 1.29E-10 1.29

Sm(CO3)2- 1.27E-10 1.27 EuOH+2 3.86E-11 0.39

Sm(OH)+2 7.43E-11 0.74 EuF+2 3.29E-11 0.33

Sm(HCO3)+2 1.97E-11 0.20 Eu(OH)2+ 9.35E-12 0.09

Sm(OH)2+ 8.23E-12 0.08 Eu(CO3)2- 7.24E-12 0.07

SmF2+ 1.06E-12 0.01 EuF2+ 3.56E-13 0.00

Sm(CO3)3-3 5.77E-14 0.00 Eu(OH)3 3.04E-13 0.00

Sm(OH)3 3.36E-15 0.00 Eu(OH)4- 2.29E-18 0.00

Ca(Sm(OH)3)+2 7.79E-17 0.00 Total 1.00E-08 100.00

Ca2(Sm(OH)4)+3 6.82E-22 0.00

Sm(OH)4- 2.54E-22 0.00

Ca3(Sm(OH)6)+3 5.68E-33 0.00

Total 1.00E-08 100.00

Ho(CO3)+ 4.35E-09 43.49 PbCl+ 3.52E-09 35.16 Ra+2 6.15E-09 61.51

HoSiO(OH)3+2 2.10E-09 20.96 PbCl2 3.37E-09 33.68 RaSO4 3.21E-09 32.12

Ho+3 1.31E-09 13.08 PbCl3- 1.19E-09 11.90 RaCl+ 6.36E-10 6.36

95 NAGRA NAB 12-52


Ho(SO4)+ 8.93E-10 8.93 Pb+2 8.54E-10 8.54 RaCO3 2.21E-13 0.00

HoCl+2 5.06E-10 5.06 PbSO4 4.16E-10 4.16 RaOH+ 1.36E-15 0.00

Ho(CO3)2- 3.37E-10 3.37 PbCO3 2.74E-10 2.73 Total 1.00E-08 100.00

HoF+2 3.27E-10 3.27 PbOH+ 2.07E-10 2.07

Ho(SO4)2- 8.96E-11 0.90 PbHCO3+ 1.73E-10 1.73

Ho(OH)+2 6.22E-11 0.62 Pb(CO3)2-2 1.74E-12 0.02

Ho(HCO3)+2 1.94E-11 0.19 Pb(OH)2 8.85E-13 0.01

Ho(OH)2+ 6.89E-12 0.07 Pb(OH)3- 1.72E-16 0.00

HoCl2+ 6.15E-12 0.06 Pb2OH+3 9.14E-19 0.00

HoF2+ 1.09E-12 0.01 Pb3(OH)4+2 4.96E-23 0.00

Ho(CO3)3-3 4.83E-14 0.00 Pb4(OH)4+4 1.36E-28 0.00

Ho(OH)3 2.82E-15 0.00 Pb6(OH)8+4 0.00E+00 0.00

Ca(Ho(OH)3)+2 6.52E-17 0.00 Total 1.00E-08 100.00

Ca2(Ho(OH)4)+3 5.71E-22 0.00

Ho(OH)4- 2.13E-22 0.00

Ca3(Ho(OH)6)+3 4.76E-33 0.00

Total 1.00E-08 100.00

Th(OH)4 7.88E-09 78.84 PaO2(OH) 5.61E-09 56.07 UCO3(OH)3- 3.79E-10 3.79

Th(OH)2(CO3)2-2 2.09E-09 20.91 PaO2+ 4.34E-09 43.40 U(OH)4 1.26E-10 1.26

Th(OH)2+2 1.38E-11 0.14 PaO2(OH)2- 5.33E-11 0.53 U(OH)3+ 1.95E-12 0.02

ThF4 6.87E-12 0.07 PaO(OH)+2 1.09E-14 0.00 U(OH)2+2 1.11E-15 0.00

ThF3+ 2.12E-12 0.02 PaO(SO4)3-3 3.49E-20 0.00 U(CO3)4-4 6.82E-18 0.00

NAGRA NAB 12-52 96


ThF2+2 8.94E-13 0.01 PaO(SO4)2- 2.42E-20 0.00 UF4 2.52E-20 0.00

Th(OH)4CO3-2 6.63E-13 0.01 PaO(SO4)+ 5.93E-21 0.00 UF3+ 2.24E-20 0.00

ThOH(CO3)4-5 7.16E-14 0.00 Total 1.00E-08 100.00 UF2+2 4.85E-21 0.00

ThOH+3 1.83E-14 0.00 UOH+3 1.07E-21 0.00

ThF+3 1.33E-14 0.00 U(CO3)5-6 9.35E-23 0.00

Th(SO4)2 1.03E-15 0.00 UF5- 4.56E-23 0.00

ThSO4+2 3.34E-16 0.00 UF+3 3.01E-23 0.00

Th(SO4)3-2 1.27E-16 0.00 U(SO4)2 4.32E-24 0.00

Th(CO3)5-6 1.17E-16 0.00 UF6-2 7.32E-25 0.00

Th4(OH)12+4 5.53E-17 0.00 USO4+2 5.47E-25 0.00

ThCl+3 5.42E-18 0.00 UCl+3 3.61E-27 0.00

Th+4 2.84E-18 0.00 U+4 1.81E-27 0.00

Th2(OH)3+5 8.04E-22 0.00 UO2+ 7.38E-11 0.74

Th2(OH)2+6 1.07E-26 0.00 UO2(CO3)3-5 6.12E-20 0.00

Ca4Th(OH)8+4 5.42E-31 0.00 CaUO2(CO3)3-2 6.86E-09 68.62

Th4(OH)8+8 2.33E-33 0.00 Ca2UO2(CO3)3 1.88E-09 18.78

Th6(OH)15+9 3.84E-36 0.00 MgUO2(CO3)3-2 4.33E-10 4.33

Th6(OH)14+10 0.00E+00 0.00 UO2(CO3)3-4 1.47E-10 1.47

Total 1.00E-08 100.00 UO2(CO3)2-2 5.58E-11 0.56

SrUO2(CO3)3-2 2.83E-11 0.28

UO2CO3 8.99E-12 0.09

UO2CO3F- 4.28E-12 0.04

97 NAGRA NAB 12-52


UO2(OH)2 5.80E-13 0.01

UO2OH+ 3.57E-13 0.00

UO2(OH)3- 1.10E-13 0.00

UO2SiO(OH)3+ 1.10E-13 0.00

UO2CO3F2-2 3.86E-14 0.00

UO2F+ 2.84E-14 0.00

UO2SO4 1.19E-14 0.00

UO2+2 9.08E-15 0.00

UO2F2 5.29E-15 0.00

(UO2)2CO3(OH)3- 2.79E-15 0.00

UO2Cl+ 1.75E-15 0.00

UO2(SO4)2-2 1.26E-15 0.00

UO2CO3F3-3 6.29E-17 0.00

UO2F3- 4.59E-17 0.00

UO2Cl2 2.26E-17 0.00

UO2(SO4)3-4 1.21E-17 0.00

UO2(OH)4-2 3.44E-18 0.00

UO2F4-2 5.46E-20 0.00

(UO2)2(OH)2+2 1.79E-20 0.00

(UO2)3(OH)5+ 1.20E-23 0.00

(UO2)3(CO3)6-6 4.08E-24 0.00

(UO2)2OH+3 3.93E-24 0.00

NAGRA NAB 12-52 98


(UO2)3(OH)7- 8.30E-26 0.00

(UO2)3(OH)4+2 7.68E-27 0.00

(UO2)3O(OH)2HCO3+ 2.45E-28 0.00

(UO2)4(OH)7+ 4.40E-30 0.00

Total 1.00E-08 100.00



Np(OH)2+2 4.95E-14 0.00 PuSO4+ 9.69E-10 9.69 Am+3 5.39E-10 5.39

Np(CO3)5-6 7.41E-19 0.00 PuCl+2 5.01E-10 5.01 AmSO4+ 2.92E-10 2.92

NpOH+3 2.07E-20 0.00 Pu+3 4.49E-10 4.49 AmOH+2 1.29E-10 1.29

NpF2+2 1.06E-21 0.00 PuCO3(OH)3- 2.47E-10 2.47 AmHCO3+2 6.78E-11 0.68

Np(SO4)2 2.37E-23 0.00 PuOH+2 2.14E-10 2.14 AmCl+2 6.60E-11 0.66

NpF+3 1.65E-23 0.00 Pu(SO4)2- 1.94E-10 1.94 Am(CO3)2- 5.53E-11 0.55

NpSO4+2 1.61E-24 0.00 Pu(CO3)2- 4.61E-11 0.46 AmF+2 1.58E-11 0.16


Np+4 2.86E-27 0.00 PuF+2 1.32E-11 0.13 Am(SO4)2- 2.33E-12 0.02

Total 1.00E-08 100.00 Pu(OH)4 4.11E-12 0.04 AmCl2+ 9.00E-13 0.01

Pu(OH)3+ 5.05E-13 0.01 AmF2+ 8.59E-14 0.00

PuF2+ 7.15E-14 0.00 Am(CO3)3-3 3.16E-14 0.00

Pu(CO3)3-3 2.63E-14 0.00 Am(OH)3 1.16E-15 0.00

Pu(OH)3 1.93E-15 0.00 Total 1.00E-08 100.00

Pu(OH)2+2 5.73E-18 0.00

99 NAGRA NAB 12-52


Pu(CO3)4-4 2.67E-18 0.00

PuO2+ 5.96E-23 0.00

PuOH+3 2.40E-23 0.00

Pu(CO3)5-6 2.16E-23 0.00

PuF2+2 4.35E-24 0.00

PuO2CO3- 3.05E-24 0.00

PuSiO(OH)3+3 4.15E-25 0.00

PuO2OH 1.43E-25 0.00

Pu(SO4)2 1.20E-25 0.00

PuF+3 5.14E-26 0.00

PuSO4+2 7.26E-27 0.00

PuCl+3 2.83E-29 0.00

Pu+4 1.18E-29 0.00

PuO2(CO3)3-5 5.95E-34 0.00

Ca4Pu(OH)8+4 1.13E-35 0.00

PuO2CO3 1.22E-38 0.00

PuO2(CO3)2-2 2.56E-39 0.00

PuO2OH+ 7.47E-40 0.00

PuO2(OH)2 1.93E-40 0.00

PuO2(CO3)3-4 0.00E+00 0.00

PuO2SO4 0.00E+00 0.00

PuO2+2 0.00E+00 0.00

NAGRA NAB 12-52 100


PuO2F+ 0.00E+00 0.00

PuO2SiO2(OH)2 0.00E+00 0.00

PuO2(SO4)2-2 0.00E+00 0.00

PuO2Cl+ 0.00E+00 0.00

PuO2SiO(OH)3+ 0.00E+00 0.00

PuO2F2 0.00E+00 0.00

PuO2Cl2 0.00E+00 0.00

(PuO2)2(OH)2+2 0.00E+00 0.00

Total 1.00E-08 100.00

CmSiO(OH)3+2 7.03E-09 70.27

CmCO3+ 1.79E-09 17.93

Cm+3 5.39E-10 5.39

CmSO4+ 2.92E-10 2.92

CmOH+2 1.29E-10 1.29

CmHCO3+2 6.78E-11 0.68

CmCl+2 6.60E-11 0.66

Cm(CO3)2- 5.53E-11 0.55

CmF+2 1.58E-11 0.16

Cm(OH)2+ 1.13E-11 0.11

Cm(SO4)2- 2.33E-12 0.02

CmCl2+ 9.00E-13 0.01

CmF2+ 8.59E-14 0.00

101 NAGRA NAB 12-52


Cm(CO3)3-3 3.16E-14 0.00

Cm(OH)3 1.16E-15 0.00

Total 1.00E-08 100.00

EFF-ls-hpc

BeOH+ 6.70E-09 67.04 Co+2 5.56E-09 55.56 Ni+2 7.80E-09 77.96

BeF+ 1.79E-09 17.86 CoCl+ 3.65E-09 36.47 NiCl+ 1.66E-09 16.56

Be+2 6.41E-10 6.41 CoSO4 3.38E-10 3.38 NiSO4 5.32E-10 5.32

BeF2 3.81E-10 3.81 CoCl2 3.25E-10 3.25 NiCO3 7.19E-12 0.07

Be(OH)2 1.99E-10 1.99 CoHCO3+ 1.13E-10 1.13 NiOH+ 5.87E-12 0.06

BeCl+ 1.80E-10 1.80 Co(OH)+ 8.53E-12 0.09 NiF+ 3.30E-12 0.03



BeF3- 1.15E-11 0.12 CoF+ 2.76E-12 0.03 Ni2OH+3 1.28E-20 0.00




Be3(OH)3+3 4.18E-17 0.00 Co(CO3)2-2 1.93E-16 0.00

Be(OH)4-2 3.99E-20 0.00 Co2(OH)+3 3.82E-20 0.00

Total 1.00E-08 100.00 Co(OH)3- 1.13E-20 0.00

Co(HS)2 6.17E-24 0.00

CoS2O3 1.58E-24 0.00

Co(OH)4-2 3.21E-28 0.00

NAGRA NAB 12-52 102


Co4(OH)4+4 1.91E-36 0.00

Total 1.00E-08 100.00

Se4-2 2.01E-09 53.16 Zr(OH)4 1.00E-08 100.00 Nb(OH)5 7.15E-09 71.45

HSe- 1.67E-09 44.21 Zr4(OH)16 1.41E-15 0.00 NbO3- 2.86E-09 28.55

Se3-2 9.78E-11 2.59 Zr(CO3)4-4 1.03E-15 0.00 Nb(OH)4+ 5.45E-16 0.00


Se2-2 1.20E-13 0.00 Ca2Zr(OH)6+2 1.54E-18 0.00

Se-2 3.13E-17 0.00 Zr(OH)2+2 1.22E-18 0.00

Total 3.78E-09 100.00 Ca3Zr(OH)6+4 2.25E-19 0.00

ZrF5- 4.08E-21 0.00

ZrF4 2.62E-21 0.00

Zr(OH)6-2 1.94E-21 0.00

ZrF6-2 1.19E-21 0.00

ZrF3+ 3.80E-22 0.00

ZrF2+2 1.64E-23 0.00

Zr3(OH)9+3 3.24E-25 0.00

ZrOH+3 1.82E-25 0.00

ZrF+3 6.93E-27 0.00

Zr(SO4)3-2 6.06E-28 0.00

Zr(SO4)2 3.37E-28 0.00

ZrSO4+2 3.49E-29 0.00

ZrCl+3 2.30E-31 0.00

103 NAGRA NAB 12-52


Zr+4 1.07E-31 0.00

ZrCl2+2 8.63E-32 0.00

Zr4(OH)8+8 0.00E+00 0.00

Zr3(OH)4+8 0.00E+00 0.00

Total 1.00E-08 100.00






TcO+2 8.62E-18 0.00 PdCl2(OH)2-2 3.50E-13 0.00 Ag+ 5.69E-14 0.00


PdCl+ 1.12E-14 0.00 Ag(SO4)- 1.33E-15 0.00

Pd+2 5.02E-19 0.00 AgCO3- 5.20E-18 0.00

Total 1.00E-08 100.00 Ag(HS)2- 9.69E-19 0.00

Ag(OH) 2.66E-19 0.00

Ag(S2O3)- 7.84E-22 0.00

Ag(SO3)- 4.86E-24 0.00

Ag(CO3)2-3 2.93E-24 0.00

Ag(OH)2- 2.22E-24 0.00

Ag(S2O3)2-3 1.68E-33 0.00

Total 1.00E-08 100.00

NAGRA NAB 12-52 104



Sn(OH)5- 7.71E-10 7.71 Sm+3 2.63E-09 26.33 EuCO3+ 2.06E-09 20.63

Sn(OH)6-2 4.59E-13 0.00 SmSiO(OH)3+2 1.62E-09 16.23 EuCl+2 1.12E-09 11.21

Total 1.00E-08 100.00 SmCl+2 1.36E-09 13.64 Eu+3 9.02E-10 9.03

Sm(SO4)+ 7.93E-10 7.93 EuSO4+ 7.66E-10 7.66

SmF+2 3.75E-10 3.75 EuCl2+ 4.98E-10 4.98

Sm(CO3)2- 5.62E-11 0.56 EuF+2 5.00E-11 0.50

Sm(HCO3)+2 4.85E-11 0.48 Eu(SO4)2- 4.21E-11 0.42

Sm(OH)+2 4.83E-11 0.48 EuOH+2 3.01E-11 0.30

Sm(SO4)2- 3.88E-11 0.39 Eu(CO3)2- 3.85E-12 0.04

Sm(OH)2+ 2.00E-12 0.02 Eu(OH)2+ 2.73E-12 0.03

SmF2+ 9.77E-13 0.01 EuF2+ 3.93E-13 0.00

Sm(CO3)3-3 1.08E-14 0.00 Eu(OH)3 3.20E-14 0.00

Sm(OH)3 2.95E-16 0.00 Eu(OH)4- 8.44E-20 0.00

Ca(Sm(OH)3)+2 1.33E-17 0.00 Total 1.00E-08 100.00

Ca2(Sm(OH)4)+3 7.99E-23 0.00

Sm(OH)4- 7.79E-24 0.00

Ca3(Sm(OH)6)+3 1.75E-34 0.00

Total 1.00E-08 100.00

Ho(CO3)+ 4.01E-09 40.12 PbCl2 4.02E-09 40.23 Ra+2 7.62E-09 76.23

Ho+3 2.21E-09 22.09 PbCl+ 3.20E-09 31.96 RaSO4 1.31E-09 13.07

HoSiO(OH)3+2 1.36E-09 13.61 PbCl3- 1.81E-09 18.08 RaCl+ 1.07E-09 10.70

105 NAGRA NAB 12-52


HoCl+2 1.20E-09 11.98 Pb+2 5.72E-10 5.72 RaCO3 1.40E-13 0.00

Ho(SO4)+ 5.28E-10 5.28 PbHCO3+ 1.64E-10 1.64 RaOH+ 6.30E-16 0.00

HoF+2 4.15E-10 4.15 PbCO3 9.38E-11 0.94 Total 1.00E-08 100.00

Ho(CO3)2- 1.49E-10 1.49 PbSO4 9.16E-11 0.92

Ho(HCO3)+2 4.78E-11 0.48 PbOH+ 5.18E-11 0.52

Ho(OH)+2 4.05E-11 0.41 Pb(CO3)2-2 2.68E-13 0.00

HoCl2+ 1.98E-11 0.20 Pb(OH)2 8.00E-14 0.00

Ho(SO4)2- 1.63E-11 0.16 Pb(OH)3- 5.43E-18 0.00

Ho(OH)2+ 1.68E-12 0.02 Pb2OH+3 1.44E-19 0.00

HoF2+ 1.01E-12 0.01 Pb3(OH)4+2 2.71E-25 0.00

Ho(CO3)3-3 9.02E-15 0.00 Pb4(OH)4+4 4.39E-31 0.00

Ho(OH)3 2.47E-16 0.00 Pb6(OH)8+4 0.00E+00 0.00

Ca(Ho(OH)3)+2 1.12E-17 0.00 Total 1.00E-08 100.00

Ca2(Ho(OH)4)+3 6.70E-23 0.00

Ho(OH)4- 6.54E-24 0.00

Ca3(Ho(OH)6)+3 1.47E-34 0.00

Total 1.00E-08 100.00





ThF3+ 3.69E-11 0.37 PaO(SO4)2- 2.84E-20 0.00 UO2+ 9.57E-11 0.96

NAGRA NAB 12-52 106


ThF2+2 2.15E-11 0.21 PaO(SO4)+ 2.26E-20 0.00 U(OH)4 5.71E-11 0.57

ThF+3 4.25E-13 0.00 PaO(SO4)3-3 1.11E-20 0.00 UO2(CO3)3-4 4.79E-11 0.48


Th(OH)4CO3-2 2.54E-13 0.00 SrUO2(CO3)3-2 3.64E-11 0.36

ThOH(CO3)4-5 4.81E-14 0.00 UO2CO3 1.65E-11 0.16

Th(SO4)2 5.19E-15 0.00 UO2CO3F- 5.35E-12 0.05

ThSO4+2 5.14E-15 0.00 U(OH)3+ 2.44E-12 0.02

Th4(OH)12+4 1.41E-15 0.00 UO2OH+ 4.77E-13 0.00

ThCl+3 3.23E-16 0.00 UO2(OH)2 2.80E-13 0.00

Th(SO4)3-2 1.86E-16 0.00 UO2SiO(OH)3+ 1.46E-13 0.00

Th+4 1.17E-16 0.00 UO2F+ 7.39E-14 0.00

Th(CO3)5-6 8.85E-17 0.00 UO2+2 3.25E-14 0.00

Th2(OH)3+5 6.87E-20 0.00 UO2CO3F2-2 3.19E-14 0.00

Th2(OH)2+6 2.15E-24 0.00 UO2(OH)3- 1.86E-14 0.00

Th4(OH)8+8 1.72E-30 0.00 UO2SO4 1.40E-14 0.00

Ca4Th(OH)8+4 1.08E-31 0.00 UO2F2 9.71E-15 0.00

Th6(OH)15+9 4.40E-33 0.00 UO2Cl+ 8.50E-15 0.00

Th6(OH)14+10 1.78E-37 0.00 U(OH)2+2 3.72E-15 0.00

Total 1.00E-08 100.00 (UO2)2CO3(OH)3- 8.65E-16 0.00

UO2(SO4)2-2 4.28E-16 0.00

UO2Cl2 1.44E-16 0.00

UO2F3- 5.74E-17 0.00

107 NAGRA NAB 12-52


UO2CO3F3-3 3.31E-17 0.00

U(CO3)4-4 7.90E-18 0.00

UO2(SO4)3-4 1.04E-18 0.00

UF3+ 2.07E-19 0.00

UO2(OH)4-2 1.97E-19 0.00

UF4 1.64E-19 0.00

UF2+2 6.17E-20 0.00

UO2F4-2 4.50E-20 0.00

(UO2)2(OH)2+2 3.09E-20 0.00

UOH+3 9.28E-21 0.00

UO2(CO3)3-5 5.96E-21 0.00

UF+3 5.09E-22 0.00

UF5- 2.03E-22 0.00

U(CO3)5-6 3.77E-23 0.00

(UO2)2OH+3 1.76E-23 0.00

U(SO4)2 1.16E-23 0.00

USO4+2 4.46E-24 0.00

(UO2)3(OH)5+ 3.75E-24 0.00

UF6-2 2.14E-24 0.00

(UO2)3(CO3)6-6 1.56E-24 0.00

UCl+3 1.14E-25 0.00

U+4 3.95E-26 0.00

NAGRA NAB 12-52 108


(UO2)3(OH)4+2 6.43E-27 0.00

(UO2)3(OH)7- 3.28E-27 0.00

(UO2)3O(OH)2HCO3+ 2.91E-28 0.00

(UO2)4(OH)7+ 6.64E-31 0.00

Total 1.00E-08 100.00



Np(CO3)4-4 1.32E-13 0.00 PuCl+2 1.49E-09 14.94 Am+3 1.17E-09 11.74

Np(CO3)5-6 6.60E-19 0.00 Pu+3 9.55E-10 9.55 AmSO4+ 2.23E-10 2.23

NpOH+3 3.99E-19 0.00 PuSO4+ 7.22E-10 7.22 AmHCO3+2 2.16E-10 2.15

NpF2+2 2.98E-20 0.00 PuOH+2 1.75E-10 1.75 AmCl+2 2.01E-10 2.01

NpF+3 6.17E-22 0.00 Pu(SO4)2- 4.45E-11 0.45 AmOH+2 1.08E-10 1.08

Np(SO4)2 1.40E-22 0.00 PuCO3(OH)3- 3.73E-11 0.37 Am(CO3)2- 3.16E-11 0.32

NpSO4+2 2.90E-23 0.00 Pu(CO3)2- 2.57E-11 0.26 AmF+2 2.59E-11 0.26

NpCl+3 2.41E-25 0.00 PuF+2 2.11E-11 0.21 AmCl2+ 3.73E-12 0.04

Np+4 1.38E-25 0.00 Pu(OH)2+ 5.76E-12 0.06 Am(OH)2+ 3.55E-12 0.04


Pu(OH)3+ 1.59E-13 0.00 AmF2+ 1.02E-13 0.00

PuF2+ 8.31E-14 0.00 Am(CO3)3-3 7.60E-15 0.00

Pu(CO3)3-3 6.18E-15 0.00 Am(OH)3 1.32E-16 0.00

Pu(OH)3 2.13E-16 0.00 1.00E-08 100.00

Pu(OH)2+2 4.85E-18 0.00

109 NAGRA NAB 12-52


Pu(CO3)4-4 7.80E-19 0.00

PuOH+3 5.27E-23 0.00

PuO2+ 1.95E-23 0.00

PuF2+2 1.40E-23 0.00

Pu(CO3)5-6 2.19E-24 0.00

PuSiO(OH)3+3 9.08E-25 0.00

PuO2CO3- 4.78E-25 0.00

PuF+3 2.20E-25 0.00

Pu(SO4)2 8.10E-26 0.00

PuO2OH 1.69E-26 0.00

PuSO4+2 1.49E-26 0.00

PuCl+3 2.25E-28 0.00

Pu+4 6.47E-29 0.00

PuO2(CO3)3-5 1.46E-35 0.00

Ca4Pu(OH)8+4 2.98E-37 0.00

PuO2CO3 5.62E-39 0.00

PuO2(CO3)2-2 5.31E-40 0.00

PuO2OH+ 2.52E-40 0.00

PuO2+2 0.00E+00 0.00

PuO2(OH)2 0.00E+00 0.00

PuO2SO4 0.00E+00 0.00

PuO2F+ 0.00E+00 0.00

NAGRA NAB 12-52 110


PuO2Cl+ 0.00E+00 0.00

PuO2(CO3)3-4 0.00E+00 0.00

PuO2SiO(OH)3+ 0.00E+00 0.00

PuO2SiO2(OH)2 0.00E+00 0.00

PuO2(SO4)2-2 0.00E+00 0.00

PuO2F2 0.00E+00 0.00

PuO2Cl2 0.00E+00 0.00

(PuO2)2(OH)2+2 0.00E+00 0.00

Total 1.00E-08 100.00

CmSiO(OH)3+2 5.88E-09 58.81

CmCO3+ 2.13E-09 21.32

Cm+3 1.17E-09 11.74

CmSO4+ 2.23E-10 2.23

CmHCO3+2 2.16E-10 2.15

CmCl+2 2.01E-10 2.01

CmOH+2 1.08E-10 1.08

Cm(CO3)2- 3.16E-11 0.32

CmF+2 2.59E-11 0.26

CmCl2+ 3.73E-12 0.04

Cm(OH)2+ 3.55E-12 0.04

Cm(SO4)2- 5.47E-13 0.01

CmF2+ 1.02E-13 0.00

111 NAGRA NAB 12-52


Cm(CO3)3-3 7.60E-15 0.00

Cm(OH)3 1.32E-16 0.00

Total 1.00E-08 100.00

NAGRA NAB 12-52 112

Tab. 2-11: Speciation in porewaters of the Helvetic marls. Species in italics were calculated with supplemental data.


MARL-ref

BeOH+ 5.34E-09 53.36 Co+2 7.20E-09 71.99 Ni+2 9.03E-09 90.34

BeF2 1.69E-09 16.85 CoCl+ 1.66E-09 16.61 NiCl+ 6.74E-10 6.74

BeF+ 1.56E-09 15.58 CoHCO3+ 8.16E-10 8.16 NiCO3 2.13E-10 2.13

Be(OH)2 7.34E-10 7.34 CoCO3 1.82E-10 1.82 NiOH+ 3.13E-11 0.31

BeCO3 2.97E-10 2.97 CoCl2 5.24E-11 0.52 NiSO4 2.76E-11 0.28

BeF3- 2.61E-10 2.61 Co(OH)+ 5.09E-11 0.51 NiF+ 1.92E-11 0.19

Be+2 1.11E-10 1.11 CoSO4 1.96E-11 0.20 NiHS+ 3.63E-14 0.00

BeCl+ 1.09E-11 0.11 CoF+ 1.80E-11 0.18 Ni(OH)3- 5.78E-16 0.00



Be2OH+3 3.20E-16 0.00 Co(CO3)2-2 1.69E-13 0.00 Ni4(OH)4+4 1.44E-30 0.00

Be(SO4)2-2 8.64E-17 0.00 CoHS+ 4.28E-14 0.00 Total 1.00E-08 100.00

Be3(OH)3+3 2.16E-17 0.00 CoCl4-2 3.00E-14 0.00

Be(OH)4-2 3.24E-18 0.00 Co(OH)3- 1.46E-18 0.00

Total 1.00E-08 100.00 Co2(OH)+3 2.99E-19 0.00

Co(HS)2 1.23E-21 0.00

CoS2O3 2.46E-25 0.00

Co(OH)4-2 1.96E-25 0.00

113 NAGRA NAB 12-52


Co4(OH)4+4 2.53E-33 0.00

Total 1.00E-08 100.00

HSe- 8.57E-09 95.76 NbO3- 6.44E-09 64.36 AgCl2- 4.07E-09 40.68

Se4-2 2.98E-10 3.34 Nb(OH)5 3.56E-09 35.64 Ag(HS) 2.48E-09 24.83

Se3-2 7.90E-11 0.88 Nb(OH)4+ 5.86E-17 0.00 AgCl4-3 1.69E-09 16.93

H2Se 1.54E-12 0.02 Total 1.00E-08 100.00 AgCl3-2 1.55E-09 15.52

Se2-2 5.26E-13 0.01 AgCl 2.01E-10 2.01

Se-2 7.48E-16 0.00 AgS- 2.19E-12 0.02

Total 8.95E-09 100.00 Ag+ 9.66E-13 0.01

Ag(HS)2- 2.58E-15 0.00

AgCO3- 2.29E-15 0.00

Ag(SO4)- 1.03E-15 0.00

Ag(OH) 2.09E-17 0.00

Ag(CO3)2-3 3.47E-20 0.00

Ag(S2O3)- 1.63E-21 0.00

Ag(OH)2- 8.16E-22 0.00

Ag(SO3)- 2.24E-23 0.00

Ag(S2O3)2-3 4.39E-34 0.00

Total 1.00E-08 100.00

Sn(OH)4 7.19E-09 71.86 PbCO3 3.99E-09 39.90 Ra+2 9.46E-09 94.57

Sn(OH)5- 2.81E-09 28.06 PbCl+ 1.87E-09 18.67 RaCl+ 4.66E-10 4.66

Sn(OH)6-2 7.87E-12 0.08 PbHCO3+ 1.52E-09 15.19 RaSO4 7.26E-11 0.73

NAGRA NAB 12-52 114


Total 1.00E-08 100.00 Pb+2 9.51E-10 9.51 RaCO3 4.45E-12 0.04

PbCl2 8.33E-10 8.33 RaOH+ 3.59E-15 0.00

PbOH+ 3.96E-10 3.96 Total 1.00E-08 100.00

Pb(CO3)2-2 3.01E-10 3.01

PbCl3- 1.34E-10 1.34

PbSO4 6.82E-12 0.07

Pb(OH)2 2.84E-12 0.03

Pb(OH)3- 9.00E-16 0.00

Pb2OH+3 1.85E-18 0.00

Pb3(OH)4+2 5.67E-22 0.00

Pb4(OH)4+4 1.57E-27 0.00

Pb6(OH)8+4 4.60E-39 0.00

Total 1.00E-08 100.00


Th(OH)4 6.49E-10 6.49 PaO2+ 3.13E-09 31.27 UO2(CO3)3-4 1.66E-09 16.56

ThOH(CO3)4-5 2.32E-11 0.23 PaO2(OH)2- 1.05E-10 1.05 MgUO2(CO3)3-2 3.56E-10 3.56


ThF3+ 1.01E-12 0.01 PaO(SO4)+ 2.20E-23 0.00 SrUO2(CO3)3-2 2.44E-10 2.44

Th(OH)4CO3-2 6.48E-13 0.01 PaO(SO4)2- 1.26E-24 0.00 Ca2UO2(CO3)3 1.66E-10 1.66

Th(OH)2+2 3.96E-13 0.00 PaO(SO4)3-3 2.31E-26 0.00 UO2(CO3)2-2 5.85E-11 0.58

Th(CO3)5-6 2.49E-13 0.00 Total 1.00E-08 100.00 U(OH)4 1.38E-11 0.14

ThF2+2 1.17E-13 0.00 UO2+ 2.01E-12 0.02

115 NAGRA NAB 12-52


ThF+3 4.61E-16 0.00 UO2CO3F- 1.32E-12 0.01

ThOH+3 2.98E-16 0.00 UO2CO3 7.93E-13 0.01

ThSO4+2 4.88E-20 0.00 U(OH)3+ 1.27E-13 0.00

Th+4 2.56E-20 0.00 UO2CO3F2-2 4.05E-14 0.00

ThCl+3 2.45E-20 0.00 UO2(OH)2 1.13E-14 0.00

Th(SO4)2 2.21E-21 0.00 UO2OH+ 4.13E-15 0.00

Th4(OH)12+4 2.79E-22 0.00 UO2(OH)3- 3.49E-15 0.00

Th(SO4)3-2 3.65E-24 0.00 U(CO3)4-4 1.98E-15 0.00

Th2(OH)3+5 3.23E-25 0.00 UO2SiO(OH)3+ 1.28E-15 0.00

Th2(OH)2+6 2.27E-30 0.00 UO2F+ 7.00E-16 0.00

Ca4Th(OH)8+4 1.14E-35 0.00 UO2F2 4.67E-16 0.00

Th4(OH)8+8 8.71E-40 0.00 UO2CO3F3-3 2.19E-16 0.00

Th6(OH)15+9 0.00E+00 0.00 UO2+2 6.12E-17 0.00

Th6(OH)14+10 0.00E+00 0.00 U(OH)2+2 4.22E-17 0.00

Total 1.00E-08 100.00 UO2F3- 1.41E-17 0.00

(UO2)2CO3(OH)3- 7.79E-18 0.00

UO2Cl+ 5.62E-18 0.00

UO2(CO3)3-5 2.42E-18 0.00

UO2SO4 1.18E-18 0.00

U(CO3)5-6 2.65E-19 0.00

UO2(OH)4-2 1.74E-19 0.00

UO2F4-2 5.72E-20 0.00

NAGRA NAB 12-52 116


UF4 5.72E-20 0.00

UO2Cl2 3.38E-20 0.00

UF3+ 1.42E-20 0.00

UO2(SO4)2-2 1.67E-21 0.00

UF2+2 8.40E-22 0.00

UF5- 3.61E-22 0.00

UOH+3 2.31E-23 0.00

UF6-2 1.97E-23 0.00

(UO2)3(CO3)6-6 3.50E-24 0.00

(UO2)2(OH)2+2 2.33E-24 0.00

UF+3 1.39E-24 0.00

UO2(SO4)3-4 1.94E-25 0.00

(UO2)2OH+3 2.91E-28 0.00

USO4+2 1.06E-28 0.00

(UO2)3(OH)5+ 5.22E-29 0.00

UCl+3 2.17E-29 0.00

U+4 2.17E-29 0.00

U(SO4)2 1.24E-29 0.00

(UO2)3(OH)7- 9.87E-31 0.00

(UO2)3(OH)4+2 1.94E-32 0.00

(UO2)3O(OH)2HCO3+ 4.85E-33 0.00

117 NAGRA NAB 12-52


(UO2)4(OH)7+ 3.70E-37 0.00

Total 1.00E-08 100.00



Np(CO3)5-6 1.90E-14 0.00 Pu(CO3)2- 1.80E-09 17.95 Am(CO3)2- 1.97E-09 19.72

Np(OH)2+2 1.70E-14 0.00 PuCO3(OH)3- 8.96E-10 8.96 AmHCO3+2 1.14E-10 1.14

NpOH+3 4.04E-21 0.00 Pu+3 1.02E-10 1.02 Am+3 1.12E-10 1.12

NpF2+2 1.65E-21 0.00 PuOH+2 8.54E-11 0.85 AmOH+2 4.70E-11 0.47

NpF+3 6.85E-24 0.00 PuCl+2 5.56E-11 0.56 Am(CO3)3-3 1.27E-11 0.13

NpSO4+2 2.82E-27 0.00 Pu(OH)2+ 1.29E-11 0.13 AmF+2 1.24E-11 0.12

Np(SO4)2 6.11E-28 0.00 Pu(CO3)3-3 1.16E-11 0.12 Am(OH)2+ 7.10E-12 0.07

Np+4 3.09E-28 0.00 PuF+2 1.12E-11 0.11 AmCl+2 6.70E-12 0.07

NpCl+3 1.86E-28 0.00 PuSO4+ 3.40E-12 0.03 AmSO4+ 9.38E-13 0.01

Total 1.00E-08 100.00 Pu(OH)4 2.01E-12 0.02 AmF2+ 2.45E-13 0.00

PuF2+ 2.24E-13 0.00 AmCl2+ 4.36E-14 0.00

Pu(OH)3+ 1.47E-13 0.00 Am(OH)3 1.22E-15 0.00

Pu(SO4)2- 9.54E-15 0.00 Am(SO4)2- 1.05E-16 0.00

Pu(CO3)4-4 3.46E-15 0.00 Total 1.00E-08 100.00

Pu(OH)3 2.22E-15 0.00

Pu(OH)2+2 9.73E-19 0.00

Pu(CO3)5-6 2.73E-19 0.00

PuO2+ 7.24E-24 0.00

NAGRA NAB 12-52 118


PuO2CO3- 4.62E-24 0.00

PuF2+2 3.36E-24 0.00

PuOH+3 2.32E-24 0.00

PuSiO(OH)3+3 4.04E-26 0.00

PuO2OH 2.92E-26 0.00

PuF+3 1.06E-26 0.00

PuSO4+2 6.29E-30 0.00

Pu(SO4)2 1.53E-30 0.00

PuCl+3 7.56E-31 0.00

Pu+4 6.28E-31 0.00

PuO2(CO3)3-5 1.05E-31 0.00

PuO2(CO3)2-2 1.19E-38 0.00

PuO2CO3 4.78E-39 0.00

PuO2(CO3)3-4 3.98E-39 0.00

Ca4Pu(OH)8+4 1.40E-39 0.00

PuO2OH+ 0.00E+00 0.00

PuO2(OH)2 0.00E+00 0.00

PuO2F+ 0.00E+00 0.00

PuO2SiO2(OH)2 0.00E+00 0.00

PuO2+2 0.00E+00 0.00

PuO2SiO(OH)3+ 0.00E+00 0.00

PuO2F2 0.00E+00 0.00

119 NAGRA NAB 12-52


PuO2Cl+ 0.00E+00 0.00

PuO2SO4 0.00E+00 0.00

PuO2Cl2 0.00E+00 0.00

PuO2(SO4)2-2 0.00E+00 0.00

(PuO2)2(OH)2+2 0.00E+00 0.00

Total 1.00E-08 100.00

CmCO3+ 5.13E-09 51.25

CmSiO(OH)3+2 2.59E-09 25.90

Cm(CO3)2- 1.97E-09 19.72

CmHCO3+2 1.14E-10 1.14

Cm+3 1.12E-10 1.12

CmOH+2 4.70E-11 0.47

Cm(CO3)3-3 1.27E-11 0.13

CmF+2 1.24E-11 0.12

Cm(OH)2+ 7.10E-12 0.07

CmCl+2 6.70E-12 0.07

CmSO4+ 9.38E-13 0.01

CmF2+ 2.45E-13 0.00

CmCl2+ 4.36E-14 0.00

Cm(OH)3 1.22E-15 0.00

Cm(SO4)2- 1.05E-16 0.00

Total 1.00E-08 100.00

NAGRA NAB 12-52 120


MARL-hpc

BeOH+ 3.29E-09 32.87 Co+2 6.37E-09 63.73 Ni+2 9.07E-09 90.72

BeF2 2.78E-09 27.77 CoHCO3+ 1.92E-09 19.24 NiCl+ 6.72E-10 6.72

BeF+ 2.65E-09 26.54 CoCl+ 1.46E-09 14.59 NiCO3 2.00E-10 1.99

BeCO3 4.89E-10 4.89 CoCO3 1.50E-10 1.50 NiSO4 2.71E-11 0.27

BeF3- 4.18E-10 4.18 CoCl2 4.59E-11 0.46 NiF+ 1.86E-11 0.19

Be+2 1.96E-10 1.96 CoSO4 1.69E-11 0.17 NiOH+ 1.09E-11 0.11

Be(OH)2 1.58E-10 1.58 Co(OH)+ 1.57E-11 0.16 NiHS+ 3.02E-14 0.00

BeCl+ 1.92E-11 0.19 CoF+ 1.54E-11 0.15 Ni(OH)3- 2.48E-17 0.00


BeSO4 4.05E-13 0.00 Co(CO3)2-2 1.32E-13 0.00 Ni2OH+3 2.83E-20 0.00

Be2OH+3 3.51E-16 0.00 Co(OH)2 5.07E-14 0.00 Ni4(OH)4+4 2.20E-32 0.00


Be3(OH)3+3 5.10E-18 0.00 CoCl4-2 2.63E-14 0.00

Be(OH)4-2 8.65E-20 0.00 Co2(OH)+3 8.24E-20 0.00

Total 1.00E-08 100.00 Co(OH)3- 5.52E-20 0.00

Co(HS)2 7.51E-22 0.00

CoS2O3 5.05E-25 0.00

Co(OH)4-2 2.61E-27 0.00

Co4(OH)4+4 2.34E-35 0.00

Total 1.00E-08 100.00

121 NAGRA NAB 12-52


HSe- 5.52E-09 82.72 Nb(OH)5 6.12E-09 61.17 AgCl2- 4.23E-09 42.32

Se4-2 1.04E-09 15.57 NbO3- 3.88E-09 38.83 Ag(HS) 2.16E-09 21.55

Se3-2 1.11E-10 1.66 Nb(OH)4+ 2.88E-16 0.00 AgCl4-3 1.78E-09 17.82


Se2-2 2.96E-13 0.00 AgCl 2.10E-10 2.09

Se-2 1.70E-16 0.00 Ag+ 1.01E-12 0.01

Total 6.67E-09 100.00 AgS- 6.66E-13 0.01

AgCO3- 2.25E-15 0.00

Ag(HS)2- 1.87E-15 0.00

Ag(SO4)- 1.06E-15 0.00

Ag(OH) 7.64E-18 0.00

Ag(CO3)2-3 3.25E-20 0.00

Ag(S2O3)- 3.97E-21 0.00

Ag(OH)2- 1.05E-22 0.00

Ag(SO3)- 1.70E-23 0.00

Ag(S2O3)2-3 2.54E-33 0.00

Total 1.00E-08 100.00

Sn(OH)4 8.79E-09 87.94 PbHCO3+ 3.39E-09 33.90 Ra+2 9.46E-09 94.62

Sn(OH)5- 1.21E-09 12.05 PbCO3 3.12E-09 31.16 RaCl+ 4.63E-10 4.63

Sn(OH)6-2 1.19E-12 0.01 PbCl+ 1.55E-09 15.52 RaSO4 7.09E-11 0.71

Total 1.00E-08 100.00 Pb+2 7.97E-10 7.97 RaCO3 4.15E-12 0.04

PbCl2 6.89E-10 6.89 RaOH+ 1.25E-15 0.00

NAGRA NAB 12-52 122


Pb(CO3)2-2 2.23E-10 2.23 Total 1.00E-08 100.00

PbOH+ 1.16E-10 1.16

PbCl3- 1.11E-10 1.11

PbSO4 5.57E-12 0.06

Pb(OH)2 2.90E-13 0.00

Pb(OH)3- 3.23E-17 0.00

Pb2OH+3 4.57E-19 0.00

Pb3(OH)4+2 4.96E-24 0.00

Pb4(OH)4+4 1.17E-29 0.00

Pb6(OH)8+4 0.00E+00 0.00

Total 1.00E-08 100.00


ThF4 9.90E-11 0.99 PaO2(OH) 4.30E-09 42.99 UO2(CO3)3-4 1.64E-09 16.40

Th(OH)4 9.37E-11 0.94 PaO2(OH)2- 2.35E-11 0.23 MgUO2(CO3)3-2 3.68E-10 3.68

ThOH(CO3)4-5 6.36E-11 0.64 PaO(OH)+2 2.40E-14 0.00 SrUO2(CO3)3-2 2.52E-10 2.52

ThF3+ 8.82E-12 0.09 PaO(SO4)+ 3.20E-22 0.00 Ca2UO2(CO3)3 1.80E-10 1.80

Th(CO3)5-6 1.87E-12 0.02 PaO(SO4)2- 1.80E-23 0.00 UCO3(OH)3- 8.71E-11 0.87


Th(OH)2+2 4.69E-13 0.00 Total 1.00E-08 100.00 U(OH)4 1.45E-12 0.01

Th(OH)4CO3-2 8.86E-14 0.00 UO2CO3F- 1.39E-12 0.01

ThF+3 4.35E-15 0.00 UO2CO3 8.63E-13 0.01

ThOH+3 1.02E-15 0.00 UO2+ 7.03E-13 0.01

123 NAGRA NAB 12-52


ThSO4+2 4.63E-19 0.00 UO2CO3F2-2 4.17E-14 0.00

Th+4 2.53E-19 0.00 U(OH)3+ 3.82E-14 0.00

ThCl+3 2.38E-19 0.00 U(CO3)4-4 1.11E-14 0.00

Th(SO4)2 2.04E-20 0.00 UO2OH+ 1.68E-15 0.00

Th(SO4)3-2 3.34E-23 0.00 UO2(OH)2 1.60E-15 0.00

Th4(OH)12+4 8.26E-24 0.00 UO2F+ 7.87E-16 0.00

Th2(OH)3+5 1.34E-24 0.00 UO2SiO(OH)3+ 5.20E-16 0.00

Th2(OH)2+6 2.73E-29 0.00 UO2F2 5.08E-16 0.00

Ca4Th(OH)8+4 3.28E-38 0.00 UO2CO3F3-3 2.21E-16 0.00

Th4(OH)8+8 1.88E-39 0.00 UO2(OH)3- 1.74E-16 0.00

Th6(OH)15+9 0.00E+00 0.00 UO2+2 7.14E-17 0.00

Th6(OH)14+10 0.00E+00 0.00 U(OH)2+2 3.64E-17 0.00

Total 1.00E-08 100.00 UO2F3- 1.49E-17 0.00

UO2Cl+ 6.50E-18 0.00

U(CO3)5-6 1.45E-18 0.00

UO2SO4 1.34E-18 0.00

UO2(CO3)3-5 7.33E-19 0.00

(UO2)2CO3(OH)3- 4.24E-19 0.00

UF4 3.51E-19 0.00

UF3+ 9.02E-20 0.00

UO2F4-2 5.89E-20 0.00

UO2Cl2 3.90E-20 0.00

NAGRA NAB 12-52 124


UF2+2 5.53E-21 0.00

UO2(OH)4-2 3.06E-21 0.00

UF5- 2.16E-21 0.00

UO2(SO4)2-2 1.88E-21 0.00

UF6-2 1.15E-22 0.00

UOH+3 5.72E-23 0.00

UF+3 9.52E-24 0.00

(UO2)3(CO3)6-6 4.01E-24 0.00

(UO2)2(OH)2+2 3.87E-25 0.00

UO2(SO4)3-4 2.20E-25 0.00

USO4+2 7.33E-28 0.00

U+4 1.56E-28 0.00

UCl+3 1.53E-28 0.00

(UO2)2OH+3 1.39E-28 0.00

U(SO4)2 8.31E-29 0.00

(UO2)3(OH)5+ 4.29E-31 0.00

(UO2)3(OH)7- 9.98E-34 0.00

(UO2)3(OH)4+2 4.59E-34 0.00

(UO2)3O(OH)2HCO3+ 3.05E-34 0.00

(UO2)4(OH)7+ 4.33E-40 0.00

Total 1.00E-08 100.00

125 NAGRA NAB 12-52





Np(OH)2+2 8.16E-14 0.00 PuCO3(OH)3- 1.69E-10 1.69 AmHCO3+2 3.87E-10 3.87

NpF2+2 6.08E-20 0.00 Pu+3 1.45E-10 1.45 Am+3 1.43E-10 1.43

NpOH+3 5.60E-20 0.00 PuCl+2 7.83E-11 0.78 AmOH+2 2.09E-11 0.21

NpF+3 2.63E-22 0.00 PuOH+2 4.22E-11 0.42 AmF+2 1.52E-11 0.15

NpSO4+2 1.09E-25 0.00 PuF+2 1.54E-11 0.15 Am(CO3)3-3 1.35E-11 0.14

Np(SO4)2 2.29E-26 0.00 Pu(CO3)3-3 1.37E-11 0.14 AmCl+2 8.48E-12 0.08

Np+4 1.24E-26 0.00 PuSO4+ 4.69E-12 0.05 AmSO4+ 1.16E-12 0.01


Total 1.00E-08 100.00 PuF2+ 2.94E-13 0.00 AmF2+ 2.91E-13 0.00

Pu(OH)4 1.41E-13 0.00 AmCl2+ 5.47E-14 0.00

Pu(OH)3+ 2.94E-14 0.00 Am(SO4)2- 1.28E-16 0.00

Pu(SO4)2- 1.29E-14 0.00 Am(OH)3 6.61E-17 0.00

Pu(CO3)4-4 1.29E-14 0.00 Total 1.00E-08 100.00

Pu(OH)3 1.34E-16 0.00

Pu(CO3)5-6 9.95E-19 0.00

Pu(OH)2+2 5.59E-19 0.00

PuF2+2 1.48E-23 0.00

PuOH+3 3.84E-24 0.00

PuO2+ 1.69E-24 0.00

NAGRA NAB 12-52 126


PuO2CO3- 1.01E-24 0.00

PuSiO(OH)3+3 6.68E-26 0.00

PuF+3 4.85E-26 0.00

PuO2OH 2.38E-27 0.00

PuSO4+2 2.90E-29 0.00

Pu(SO4)2 6.86E-30 0.00

PuCl+3 3.57E-30 0.00

Pu+4 3.01E-30 0.00

PuO2(CO3)3-5 2.12E-32 0.00

PuO2(CO3)2-2 8.21E-39 0.00

PuO2CO3 3.47E-39 0.00

PuO2(CO3)3-4 2.63E-39 0.00

Ca4Pu(OH)8+4 0.00E+00 0.00

PuO2OH+ 0.00E+00 0.00

PuO2F+ 0.00E+00 0.00

PuO2(OH)2 0.00E+00 0.00

PuO2+2 0.00E+00 0.00

PuO2F2 0.00E+00 0.00

PuO2SiO2(OH)2 0.00E+00 0.00

PuO2SiO(OH)3+ 0.00E+00 0.00

PuO2Cl+ 0.00E+00 0.00

PuO2SO4 0.00E+00 0.00

127 NAGRA NAB 12-52


PuO2Cl2 0.00E+00 0.00

PuO2(SO4)2-2 0.00E+00 0.00

(PuO2)2(OH)2+2 0.00E+00 0.00

Total 1.00E-08 100.00

CmCO3+ 6.07E-09 60.66

Cm(CO3)2- 2.19E-09 21.93

CmSiO(OH)3+2 1.15E-09 11.50

CmHCO3+2 3.87E-10 3.87

Cm+3 1.43E-10 1.43

CmOH+2 2.09E-11 0.21

CmF+2 1.52E-11 0.15

Cm(CO3)3-3 1.35E-11 0.14

CmCl+2 8.48E-12 0.08

CmSO4+ 1.16E-12 0.01

Cm(OH)2+ 1.10E-12 0.01

CmF2+ 2.91E-13 0.00

CmCl2+ 5.47E-14 0.00

Cm(SO4)2- 1.28E-16 0.00

Cm(OH)3 6.61E-17 0.00

Total 1.00E-08 100.00

NAGRA NAB 12-52 128


MARL-lpc

BeOH+ 5.96E-09 59.64 Co+2 7.52E-09 75.15 Ni+2 8.97E-09 89.69



BeF+ 5.83E-10 5.83 CoCO3 1.96E-10 1.96 NiOH+ 9.41E-11 0.94

BeCO3 1.13E-10 1.13 Co(OH)+ 1.61E-10 1.61 NiSO4 2.77E-11 0.28

BeF3- 1.00E-10 1.00 CoCl2 5.50E-11 0.55 NiF+ 1.94E-11 0.19

Be(OH)3- 7.41E-11 0.74 CoSO4 2.07E-11 0.21 NiHS+ 4.29E-14 0.00

Be+2 4.09E-11 0.41 CoF+ 1.91E-11 0.19 Ni(OH)3- 1.59E-14 0.00

BeCl+ 4.05E-12 0.04 Co(OH)2 4.50E-12 0.04 Ni(HS)2 4.65E-19 0.00


Be2OH+3 1.31E-16 0.00 Co(CO3)2-2 1.86E-13 0.00 Ni4(OH)4+4 1.17E-28 0.00

Be(OH)4-2 1.00E-16 0.00 CoHS+ 5.31E-14 0.00 Total 1.00E-08 100.00

Be(SO4)2-2 3.23E-17 0.00 CoCl4-2 3.14E-14 0.00

Be3(OH)3+3 3.00E-17 0.00 Co(OH)3- 4.22E-17 0.00

Total 1.00E-08 100.00 Co2(OH)+3 9.86E-19 0.00

Co(HS)2 1.82E-21 0.00

Co(OH)4-2 1.71E-23 0.00

CoS2O3 1.02E-25 0.00

Co4(OH)4+4 2.51E-31 0.00

Total 1.00E-08 100.00

129 NAGRA NAB 12-52


HSe- 9.85E-09 99.55 NbO3- 8.45E-09 84.51 AgCl2- 3.89E-09 38.90

Se4-2 2.20E-11 0.22 Nb(OH)5 1.55E-09 15.49 Ag(HS) 2.82E-09 28.17

Se3-2 2.10E-11 0.21 Nb(OH)4+ 8.42E-18 0.00 AgCl4-3 1.61E-09 16.11


Se2-2 5.05E-13 0.01 AgCl 1.93E-10 1.93

Se-2 2.59E-15 0.00 AgS- 7.49E-12 0.07

Total 9.89E-09 100.00 Ag+ 9.22E-13 0.01

Ag(HS)2- 3.47E-15 0.00

AgCO3- 2.24E-15 0.00

Ag(SO4)- 9.90E-16 0.00

Ag(OH) 6.04E-17 0.00

Ag(CO3)2-3 3.46E-20 0.00

Ag(OH)2- 7.13E-21 0.00

Ag(S2O3)- 6.14E-22 0.00

Ag(SO3)- 2.96E-23 0.00

Ag(S2O3)2-3 6.51E-35 0.00

Total 1.00E-08 100.00

Sn(OH)5- 5.39E-09 53.88 PbCO3 4.12E-09 41.19 Ra+2 9.45E-09 94.54

Sn(OH)4 4.57E-09 45.67 PbCl+ 1.88E-09 18.80 RaCl+ 4.68E-10 4.68

Sn(OH)6-2 4.56E-11 0.46 PbOH+ 1.20E-09 12.04 RaSO4 7.34E-11 0.73

Total 1.00E-08 100.00 Pb+2 9.54E-10 9.54 RaCO3 4.58E-12 0.05

PbCl2 8.39E-10 8.39 RaOH+ 1.09E-14 0.00

NAGRA NAB 12-52 130


PbHCO3+ 5.18E-10 5.18 Total 1.00E-08 100.00

Pb(CO3)2-2 3.18E-10 3.18

PbCl3- 1.35E-10 1.35

Pb(OH)2 2.61E-11 0.26

PbSO4 6.91E-12 0.07

Pb(OH)3- 2.50E-14 0.00

Pb2OH+3 5.64E-18 0.00

Pb3(OH)4+2 4.82E-20 0.00

Pb4(OH)4+4 1.33E-25 0.00

Pb6(OH)8+4 3.30E-35 0.00

Total 1.00E-08 100.00


Th(OH)4 3.78E-09 37.77 PaO2+ 1.27E-09 12.73 UO2(CO3)3-4 1.51E-09 15.12

ThOH(CO3)4-5 5.29E-12 0.05 PaO2(OH)2- 3.92E-10 3.91 UCO3(OH)3- 1.13E-09 11.28

Th(OH)4CO3-2 3.86E-12 0.04 PaO(OH)+2 6.18E-16 0.00 MgUO2(CO3)3-2 3.20E-10 3.20

ThF4 8.58E-13 0.01 PaO(SO4)+ 9.87E-25 0.00 SrUO2(CO3)3-2 2.20E-10 2.20

Th(OH)2+2 2.51E-13 0.00 PaO(SO4)2- 5.69E-26 0.00 U(OH)4 1.49E-10 1.49

ThF3+ 7.30E-14 0.00 PaO(SO4)3-3 1.04E-27 0.00 Ca2UO2(CO3)3 1.46E-10 1.46

Th(CO3)5-6 1.91E-14 0.00 Total 1.00E-08 100.00 UO2(CO3)2-2 5.25E-11 0.53

ThF2+2 8.29E-15 0.00 UO2+ 6.10E-12 0.06

ThOH+3 6.23E-17 0.00 UO2CO3F- 1.17E-12 0.01

ThF+3 3.23E-17 0.00 UO2CO3 6.97E-13 0.01

131 NAGRA NAB 12-52


Th4(OH)12+4 3.77E-21 0.00 U(OH)3+ 4.53E-13 0.00

ThSO4+2 3.41E-21 0.00 UO2(OH)2 8.82E-14 0.00

Th+4 1.76E-21 0.00 UO2(OH)3- 8.26E-14 0.00

ThCl+3 1.69E-21 0.00 UO2CO3F2-2 3.64E-14 0.00

Th(SO4)2 1.56E-22 0.00 UO2OH+ 1.07E-14 0.00

Th(SO4)3-2 2.58E-25 0.00 UO2SiO(OH)3+ 3.31E-15 0.00

Th2(OH)3+5 4.24E-26 0.00 UO2F+ 6.07E-16 0.00

Th2(OH)2+6 9.75E-32 0.00 UO2F2 4.11E-16 0.00

Ca4Th(OH)8+4 4.93E-33 0.00 U(CO3)4-4 2.79E-16 0.00

Th4(OH)8+8 1.35E-40 0.00 UO2CO3F3-3 1.98E-16 0.00

Th6(OH)15+9 0.00E+00 0.00 (UO2)2CO3(OH)3- 1.62E-16 0.00

Th6(OH)14+10 0.00E+00 0.00 UO2+2 5.23E-17 0.00

Total 1.00E-08 100.00 U(OH)2+2 4.96E-17 0.00

UO2F3- 1.26E-17 0.00

UO2(OH)4-2 1.24E-17 0.00

UO2(CO3)3-5 7.76E-18 0.00

UO2Cl+ 4.81E-18 0.00

UO2SO4 1.02E-18 0.00

UO2F4-2 5.14E-20 0.00

U(CO3)5-6 3.77E-20 0.00

UO2Cl2 2.90E-20 0.00

UF4 7.75E-21 0.00

NAGRA NAB 12-52 132


UF3+ 1.90E-21 0.00

UO2(SO4)2-2 1.45E-21 0.00

UF2+2 1.11E-22 0.00

UF5- 4.95E-23 0.00

(UO2)2(OH)2+2 1.56E-23 0.00

UOH+3 8.91E-24 0.00

UF6-2 2.73E-24 0.00

(UO2)3(CO3)6-6 2.50E-24 0.00

UF+3 1.80E-25 0.00

UO2(SO4)3-4 1.67E-25 0.00

(UO2)3(OH)5+ 8.31E-27 0.00

(UO2)3(OH)7- 1.44E-27 0.00

(UO2)2OH+3 6.43E-28 0.00

USO4+2 1.37E-29 0.00

UCl+3 2.78E-30 0.00

U+4 2.76E-30 0.00

U(SO4)2 1.61E-30 0.00

(UO2)3(OH)4+2 1.02E-30 0.00

(UO2)3O(OH)2HCO3+ 8.66E-32 0.00

(UO2)4(OH)7+ 4.62E-34 0.00

Total 1.00E-08 100.00

133 NAGRA NAB 12-52


Np(OH)4 1.00E-08 99.98 PuCO3(OH)3- 3.32E-09 33.24 AmSiO(OH)3+2 5.03E-09 50.29

Np(CO3)4-4 1.79E-12 0.02 PuSiO(OH)3+2 3.30E-09 32.99 AmCO3+ 3.38E-09 33.84

Np(OH)2+2 1.87E-15 0.00 PuCO3+ 2.22E-09 22.19 Am(CO3)2- 1.34E-09 13.35

Np(CO3)5-6 2.53E-16 0.00 Pu(CO3)2- 8.76E-10 8.76 AmOH+2 9.13E-11 0.91

NpOH+3 1.47E-22 0.00 PuOH+2 1.20E-10 1.19 Am+3 7.17E-11 0.72

NpF2+2 2.05E-23 0.00 Pu(OH)2+ 5.47E-11 0.55 Am(OH)2+ 4.18E-11 0.42

NpF+3 8.35E-26 0.00 Pu+3 4.70E-11 0.47 AmHCO3+2 2.48E-11 0.25

NpSO4+2 3.43E-29 0.00 PuCl+2 2.58E-11 0.26 Am(CO3)3-3 8.78E-12 0.09

Np(SO4)2 7.51E-30 0.00 Pu(OH)4 2.20E-11 0.22 AmF+2 8.03E-12 0.08

Np+4 3.70E-30 0.00 Pu(CO3)3-3 5.76E-12 0.06 AmCl+2 4.31E-12 0.04

NpCl+3 2.24E-30 0.00 PuF+2 5.27E-12 0.05 AmSO4+ 6.08E-13 0.01

Total 1.00E-08 100.00 PuSO4+ 1.59E-12 0.02 AmF2+ 1.62E-13 0.00

Pu(OH)3+ 5.32E-13 0.01 AmCl2+ 2.81E-14 0.00

PuF2+ 1.06E-13 0.00 Am(OH)3 2.18E-14 0.00

Pu(OH)3 2.85E-14 0.00 Am(SO4)2- 6.84E-17 0.00

Pu(SO4)2- 4.48E-15 0.00 Total 1.00E-08 100.00

Pu(CO3)4-4 4.95E-16 0.00

Pu(OH)2+2 1.16E-18 0.00

Pu(CO3)5-6 3.94E-20 0.00

PuO2+ 2.23E-23 0.00

PuO2CO3- 1.46E-23 0.00

PuOH+3 9.11E-25 0.00

NAGRA NAB 12-52 134


PuF2+2 4.50E-25 0.00

PuO2OH 2.72E-25 0.00

PuSiO(OH)3+3 1.59E-26 0.00

PuF+3 1.39E-27 0.00

PuSO4+2 8.27E-31 0.00

PuO2(CO3)3-5 3.41E-31 0.00

Pu(SO4)2 2.03E-31 0.00

PuCl+3 9.84E-32 0.00

Pu+4 8.12E-32 0.00

Ca4Pu(OH)8+4 1.14E-36 0.00

PuO2(CO3)2-2 1.09E-38 0.00

PuO2CO3 4.27E-39 0.00

PuO2(CO3)3-4 3.69E-39 0.00

PuO2(OH)2 1.33E-40 0.00

PuO2OH+ 1.02E-40 0.00

PuO2SiO2(OH)2 0.00E+00 0.00

PuO2F+ 0.00E+00 0.00

PuO2SiO(OH)3+ 0.00E+00 0.00

PuO2+2 0.00E+00 0.00

PuO2F2 0.00E+00 0.00

PuO2Cl+ 0.00E+00 0.00

PuO2SO4 0.00E+00 0.00

135 NAGRA NAB 12-52


PuO2Cl2 0.00E+00 0.00

PuO2(SO4)2-2 0.00E+00 0.00

(PuO2)2(OH)2+2 0.00E+00 0.00

Total 1.00E-08 100.00

CmSiO(OH)3+2 5.03E-09 50.29

CmCO3+ 3.38E-09 33.84

Cm(CO3)2- 1.34E-09 13.35

CmOH+2 9.13E-11 0.91

Cm+3 7.17E-11 0.72

Cm(OH)2+ 4.18E-11 0.42

CmHCO3+2 2.48E-11 0.25

Cm(CO3)3-3 8.78E-12 0.09

CmF+2 8.03E-12 0.08

CmCl+2 4.31E-12 0.04

CmSO4+ 6.08E-13 0.01

CmF2+ 1.62E-13 0.00

CmCl2+ 2.81E-14 0.00

Cm(OH)3 2.18E-14 0.00

Cm(SO4)2- 6.84E-17 0.00

Total 1.00E-08 100.00

NAGRA NAB 12-52 136


MARL-lpe

BeOH+ 5.29E-09 52.92 CoHS+ 8.53E-09 85.34 Ni(HS)2 9.71E-09 97.04

BeF2 1.71E-09 17.14 Co(HS)2 9.49E-10 9.49 NiHS+ 2.76E-10 2.76

BeF+ 1.59E-09 15.85 Co+2 3.72E-10 3.72 Ni+2 1.78E-11 0.18


BeCO3 3.02E-10 3.02 CoHCO3+ 4.33E-11 0.43 NiCO3 4.20E-13 0.00

BeF3- 2.66E-10 2.66 CoCO3 9.42E-12 0.09 NiOH+ 6.01E-14 0.00

Be+2 1.13E-10 1.13 CoCl2 2.71E-12 0.03 NiF+ 3.80E-14 0.00

BeCl+ 1.11E-11 0.11 Co(OH)+ 2.57E-12 0.03 Ni(OH)3- 1.06E-18 0.00

Be(OH)3- 6.83E-12 0.07 CoF+ 9.32E-13 0.01 NiSO4 6.81E-19 0.00

Be2OH+3 3.22E-16 0.00 Co(OH)2 2.31E-14 0.00 Ni2OH+3 3.03E-25 0.00

Be3(OH)3+3 2.10E-17 0.00 CoCl3- 1.02E-14 0.00 Ni4(OH)4+4 0.00E+00 0.00

BeSO4 2.99E-18 0.00 Co(CO3)2-2 8.74E-15 0.00 Total 1.00E-08 100.00

Be(OH)4-2 2.98E-18 0.00 CoCl4-2 1.55E-15 0.00

Be(SO4)2-2 1.38E-26 0.00 CoSO4 1.27E-17 0.00

Total 1.00E-08 100.00 Co(OH)3- 6.98E-20 0.00

Co2(OH)+3 7.81E-22 0.00

CoS2O3 6.31E-25 0.00

Co(OH)4-2 9.13E-27 0.00

Co4(OH)4+4 1.64E-38 0.00

Total 1.00E-08 100.00

137 NAGRA NAB 12-52


HSe- 1.00E-08 99.98 NbO3- 6.38E-09 63.77 Ag(HS)2- 8.00E-09 79.99

H2Se 1.85E-12 0.02 Nb(OH)5 3.62E-09 36.23 Ag(HS) 2.00E-09 19.99

Se2-2 9.67E-16 0.00 Nb(OH)4+ 6.11E-17 0.00 AgS- 1.72E-12 0.02

Se-2 8.50E-16 0.00 Total 1.00E-08 100.00 AgCl2- 8.49E-16 0.00

Se3-2 2.35E-16 0.00 AgCl4-3 3.53E-16 0.00

Se4-2 1.44E-18 0.00 AgCl3-2 3.24E-16 0.00

Total 1.00E-08 100.00 AgCl 4.21E-17 0.00

Ag+ 2.02E-19 0.00

AgCO3- 4.78E-22 0.00

Ag(OH) 4.25E-24 0.00

Ag(S2O3)- 1.68E-26 0.00

Ag(CO3)2-3 7.24E-27 0.00

Ag(SO4)- 2.69E-27 0.00

Ag(OH)2- 1.62E-28 0.00

Ag(SO3)- 4.33E-32 0.00

Ag(S2O3)2-3 2.24E-37 0.00

Total 1.00E-08 100.00

Sn(OH)4 7.24E-09 72.38 PbCO3 3.98E-09 39.82 Ra+2 9.53E-09 95.26


Sn(OH)6-2 7.53E-12 0.08 PbHCO3+ 1.56E-09 15.55 RaCO3 4.49E-12 0.04

Total 1.00E-08 100.00 Pb+2 9.49E-10 9.49 RaOH+ 3.53E-15 0.00

PbCl2 8.31E-10 8.31 RaSO4 9.16E-16 0.00

NAGRA NAB 12-52 138


PbOH+ 3.85E-10 3.85 Total 1.00E-08 100.00

Pb(CO3)2-2 3.00E-10 3.00

PbCl3- 1.33E-10 1.33

Pb(OH)2 2.69E-12 0.03

Pb(OH)3- 8.32E-16 0.00

PbSO4 8.51E-17 0.00

Pb2OH+3 1.80E-18 0.00

Pb3(OH)4+2 5.09E-22 0.00

Pb4(OH)4+4 1.41E-27 0.00

Pb6(OH)8+4 3.69E-39 0.00

Total 1.00E-08 100.00

Th(OH)2(CO3)2-2 9.34E-09 93.43 PaO2(OH) 6.72E-09 67.16 UCO3(OH)3- 9.20E-09 91.95

Th(OH)4 6.19E-10 6.19 PaO2+ 3.18E-09 31.83 U(OH)4 4.01E-10 4.00

ThOH(CO3)4-5 2.39E-11 0.24 PaO2(OH)2- 1.02E-10 1.02 CaUO2(CO3)3-2 2.97E-10 2.96

ThF4 1.24E-11 0.12 PaO(OH)+2 4.80E-15 0.00 UO2(CO3)3-4 6.82E-11 0.68

ThF3+ 1.07E-12 0.01 PaO(SO4)+ 2.95E-28 0.00 MgUO2(CO3)3-2 1.47E-11 0.15

Th(OH)4CO3-2 6.18E-13 0.01 PaO(SO4)2- 2.11E-34 0.00 SrUO2(CO3)3-2 1.01E-11 0.10

Th(OH)2+2 3.97E-13 0.00 PaO(SO4)3-3 0.00E+00 0.00 Ca2UO2(CO3)3 6.83E-12 0.07

Th(CO3)5-6 2.62E-13 0.00 Total 1.00E-08 100.00 U(OH)3+ 3.79E-12 0.04

ThF2+2 1.23E-13 0.00 UO2(CO3)2-2 2.41E-12 0.02

ThF+3 4.87E-16 0.00 UO2+ 2.20E-12 0.02

ThOH+3 3.07E-16 0.00 U(CO3)4-4 6.36E-14 0.00

139 NAGRA NAB 12-52


Th+4 2.70E-20 0.00 UO2CO3F- 5.44E-14 0.00

ThCl+3 2.58E-20 0.00 UO2CO3 3.27E-14 0.00

Th4(OH)12+4 2.55E-22 0.00 UO2CO3F2-2 1.67E-15 0.00

ThSO4+2 6.45E-25 0.00 U(OH)2+2 1.29E-15 0.00

Th2(OH)3+5 3.33E-25 0.00 UO2(OH)2 4.41E-16 0.00

Th2(OH)2+6 2.40E-30 0.00 UO2OH+ 1.66E-16 0.00

Th(SO4)2 3.65E-31 0.00 UO2(OH)3- 1.33E-16 0.00

Ca4Th(OH)8+4 9.77E-36 0.00 UO2SiO(OH)3+ 5.14E-17 0.00

Th(SO4)3-2 7.54E-39 0.00 UO2F+ 2.88E-17 0.00

Th4(OH)8+8 8.79E-40 0.00 UO2F2 1.93E-17 0.00

Th6(OH)15+9 0.00E+00 0.00 UO2CO3F3-3 9.02E-18 0.00

Th6(OH)14+10 0.00E+00 0.00 U(CO3)5-6 8.51E-18 0.00

Total 1.00E-08 100.00 UO2(CO3)3-5 2.64E-18 0.00

UO2+2 2.52E-18 0.00

UF4 1.84E-18 0.00

UO2F3- 5.83E-19 0.00

UF3+ 4.56E-19 0.00

UO2Cl+ 2.32E-19 0.00

UF2+2 2.70E-20 0.00

(UO2)2CO3(OH)3- 1.23E-20 0.00

UF5- 1.16E-20 0.00

UO2(OH)4-2 6.47E-21 0.00

NAGRA NAB 12-52 140


UO2F4-2 2.36E-21 0.00

UO2Cl2 1.39E-21 0.00

UOH+3 7.21E-22 0.00

UF6-2 6.33E-22 0.00

UF+3 4.45E-23 0.00

UO2SO4 6.09E-25 0.00

(UO2)2(OH)2+2 3.76E-27 0.00

UCl+3 6.97E-28 0.00

U+4 6.96E-28 0.00

(UO2)3(CO3)6-6 2.45E-28 0.00

(UO2)2OH+3 4.83E-31 0.00

USO4+2 4.27E-32 0.00

UO2(SO4)2-2 1.08E-32 0.00

(UO2)3(OH)5+ 3.22E-33 0.00

(UO2)3(OH)7- 5.79E-35 0.00

(UO2)3(OH)4+2 1.23E-36 0.00

(UO2)3O(OH)2HCO3+ 3.15E-37 0.00

U(SO4)2 6.21E-38 0.00

UO2(SO4)3-4 0.00E+00 0.00

(UO2)4(OH)7+ 0.00E+00 0.00

Total 1.00E-08 100.00

141 NAGRA NAB 12-52





Np(OH)2+2 1.78E-14 0.00 Pu+3 1.12E-10 1.12 AmHCO3+2 1.18E-10 1.18

NpOH+3 4.36E-21 0.00 PuOH+2 9.18E-11 0.92 Am+3 1.13E-10 1.13

NpF2+2 1.83E-21 0.00 PuCl+2 6.14E-11 0.61 AmOH+2 4.61E-11 0.46

NpF+3 7.57E-24 0.00 PuCO3(OH)3- 3.45E-11 0.35 Am(CO3)3-3 1.28E-11 0.13

Np+4 3.41E-28 0.00 Pu(OH)2+ 1.35E-11 0.14 AmF+2 1.24E-11 0.12

NpCl+3 2.06E-28 0.00 Pu(CO3)3-3 1.28E-11 0.13 Am(OH)2+ 6.79E-12 0.07

NpSO4+2 3.90E-32 0.00 PuF+2 1.24E-11 0.12 AmCl+2 6.74E-12 0.07

Np(SO4)2 1.06E-37 0.00 PuF2+ 2.46E-13 0.00 AmF2+ 2.47E-13 0.00

Total 1.00E-08 100.00 Pu(OH)4 7.53E-14 0.00 AmCl2+ 4.39E-14 0.00

Pu(OH)3+ 5.66E-15 0.00 Am(OH)3 1.14E-15 0.00

Pu(OH)3 2.27E-15 0.00 AmSO4+ 1.18E-17 0.00

Pu(CO3)4-4 1.44E-16 0.00 Am(SO4)2- 1.65E-26 0.00

PuSO4+ 4.69E-17 0.00 Total 1.00E-08 100.00

Pu(OH)2+2 3.84E-20 0.00

Pu(CO3)5-6 1.13E-20 0.00

Pu(SO4)2- 1.65E-24 0.00

PuF2+2 1.40E-25 0.00

PuOH+3 9.39E-26 0.00

PuO2+ 1.02E-26 0.00

NAGRA NAB 12-52 142


PuO2CO3- 6.54E-27 0.00

PuSiO(OH)3+3 1.64E-27 0.00

PuF+3 4.39E-28 0.00

PuO2OH 4.03E-29 0.00

PuCl+3 3.14E-32 0.00

Pu+4 2.61E-32 0.00

PuO2(CO3)3-5 1.48E-34 0.00

PuSO4+2 3.27E-36 0.00

Ca4Pu(OH)8+4 0.00E+00 0.00

Pu(SO4)2 0.00E+00 0.00

PuO2(CO3)2-2 0.00E+00 0.00

PuO2CO3 0.00E+00 0.00

PuO2(CO3)3-4 0.00E+00 0.00

PuO2OH+ 0.00E+00 0.00

PuO2(OH)2 0.00E+00 0.00

PuO2F+ 0.00E+00 0.00

PuO2SiO2(OH)2 0.00E+00 0.00

PuO2+2 0.00E+00 0.00

PuO2SiO(OH)3+ 0.00E+00 0.00

PuO2F2 0.00E+00 0.00

PuO2Cl+ 0.00E+00 0.00

PuO2Cl2 0.00E+00 0.00

143 NAGRA NAB 12-52


PuO2SO4 0.00E+00 0.00

PuO2(SO4)2-2 0.00E+00 0.00

(PuO2)2(OH)2+2 0.00E+00 0.00

Total 1.00E-08 100.00

CmCO3+ 5.16E-09 51.59

CmSiO(OH)3+2 2.54E-09 25.40

Cm(CO3)2- 1.99E-09 19.85

CmHCO3+2 1.18E-10 1.18

Cm+3 1.13E-10 1.13

CmOH+2 4.61E-11 0.46

Cm(CO3)3-3 1.28E-11 0.13

CmF+2 1.24E-11 0.12

Cm(OH)2+ 6.79E-12 0.07

CmCl+2 6.74E-12 0.07

CmF2+ 2.47E-13 0.00

CmCl2+ 4.39E-14 0.00

Cm(OH)3 1.14E-15 0.00

CmSO4+ 1.18E-17 0.00

Cm(SO4)2- 1.65E-26 0.00

Total 1.00E-08 100.00

NAGRA NAB 12-52 144


MARL-hs

BeOH+ 6.37E-09 63.67 Co+2 6.09E-09 60.85 Ni+2 8.43E-09 84.30

BeF+ 1.77E-09 17.72 CoCl+ 3.29E-09 32.94 NiCl+ 1.48E-09 14.77


Be(OH)2 4.18E-10 4.18 CoCl2 2.51E-10 2.51 NiSO4 3.18E-11 0.32

Be+2 2.85E-10 2.85 CoCO3 3.10E-11 0.31 NiOH+ 1.36E-11 0.14

BeCO3 1.54E-10 1.54 CoSO4 2.04E-11 0.20 NiF+ 7.96E-12 0.08

BeCl+ 6.59E-11 0.66 Co(OH)+ 2.00E-11 0.20 NiHS+ 1.16E-14 0.00

BeF3- 6.33E-11 0.63 CoF+ 6.75E-12 0.07 Ni(OH)3- 5.87E-17 0.00


BeSO4 7.42E-13 0.01 CoCl4-2 9.01E-13 0.01 Ni2OH+3 3.42E-20 0.00

Be2OH+3 1.03E-15 0.00 Co(OH)2 8.81E-14 0.00 Ni4(OH)4+4 5.97E-32 0.00


Be3(OH)3+3 3.97E-17 0.00 Co(CO3)2-2 6.47E-15 0.00

Be(OH)4-2 4.56E-19 0.00 Co(OH)3- 1.34E-19 0.00

Total 1.00E-08 100.00 Co2(OH)+3 1.05E-19 0.00

Co(HS)2 1.26E-22 0.00

CoS2O3 1.89E-25 0.00

Co(OH)4-2 9.05E-27 0.00

Co4(OH)4+4 7.07E-35 0.00

Total 1.00E-08 100.00

145 NAGRA NAB 12-52


HSe- 5.55E-09 82.87 Nb(OH)5 5.23E-09 52.30 AgCl4-3 5.77E-09 57.68

Se4-2 1.02E-09 15.24 NbO3- 4.77E-09 47.70 AgCl2- 2.09E-09 20.89

Se3-2 1.24E-10 1.85 Nb(OH)4+ 1.80E-16 0.00 AgCl3-2 2.03E-09 20.26

H2Se 2.02E-12 0.03 Total 1.00E-08 100.00 Ag(HS) 7.53E-11 0.75

Se2-2 3.78E-13 0.01 AgCl 4.18E-11 0.42

Se-2 2.46E-16 0.00 Ag+ 8.31E-14 0.00

Total 6.69E-09 100.00 AgS- 3.28E-14 0.00

Ag(SO4)- 1.15E-16 0.00

AgCO3- 4.20E-17 0.00

Ag(HS)2- 2.83E-17 0.00

Ag(OH) 8.59E-19 0.00

Ag(CO3)2-3 1.50E-22 0.00

Ag(S2O3)- 1.34E-22 0.00

Ag(OH)2- 1.64E-23 0.00

Ag(SO3)- 1.52E-24 0.00

Ag(S2O3)2-3 3.87E-35 0.00

Total 1.00E-08 100.00

Sn(OH)4 8.39E-09 83.92 PbCl2 3.47E-09 34.73 Ra+2 8.89E-09 88.87


Sn(OH)6-2 2.27E-12 0.02 PbCl3- 1.38E-09 13.79 RaSO4 8.41E-11 0.84

Total 1.00E-08 100.00 Pb+2 7.02E-10 7.01 RaCO3 8.44E-13 0.01

PbCO3 5.94E-10 5.94 RaOH+ 1.57E-15 0.00

NAGRA NAB 12-52 146


PbHCO3+ 4.69E-10 4.69 Total 1.00E-08 100.00

PbOH+ 1.36E-10 1.36

Pb(CO3)2-2 1.01E-11 0.10

PbSO4 6.20E-12 0.06

Pb(OH)2 4.64E-13 0.00

Pb(OH)3- 7.22E-17 0.00

Pb2OH+3 4.94E-19 0.00

Pb3(OH)4+2 1.12E-23 0.00

Pb4(OH)4+4 2.55E-29 0.00

Pb6(OH)8+4 0.00E+00 0.00

Total 1.00E-08 100.00


Th(OH)4 2.53E-09 25.31 PaO2+ 4.90E-09 48.99 Ca2UO2(CO3)3 7.78E-10 7.78

ThF4 3.78E-11 0.38 PaO2(OH)2- 3.86E-11 0.39 UO2(CO3)3-4 4.36E-10 4.36

ThF3+ 7.16E-12 0.07 PaO(OH)+2 1.54E-14 0.00 UCO3(OH)3- 4.26E-10 4.26

Th(OH)2+2 6.96E-12 0.07 PaO(SO4)+ 1.90E-22 0.00 MgUO2(CO3)3-2 3.96E-10 3.96

ThOH(CO3)4-5 2.29E-12 0.02 PaO(SO4)2- 1.41E-23 0.00 SrUO2(CO3)3-2 2.54E-10 2.54


Th(OH)4CO3-2 5.68E-13 0.01 Total 1.00E-08 100.00 U(OH)4 4.27E-11 0.43

ThF+3 1.71E-14 0.00 UO2+ 1.70E-11 0.17

Th(CO3)5-6 1.25E-14 0.00 UO2CO3 3.72E-12 0.04

ThOH+3 1.16E-14 0.00 UO2CO3F- 2.89E-12 0.03

147 NAGRA NAB 12-52


ThCl+3 4.80E-18 0.00 U(OH)3+ 8.25E-13 0.01

ThSO4+2 4.77E-18 0.00 UO2(OH)2 5.81E-14 0.00

Th+4 2.26E-18 0.00 UO2OH+ 4.47E-14 0.00

Th4(OH)12+4 1.46E-18 0.00 UO2CO3F2-2 4.26E-14 0.00

Th(SO4)2 2.66E-19 0.00 UO2SiO(OH)3+ 1.37E-14 0.00

Th(SO4)3-2 6.02E-22 0.00 UO2(OH)3- 8.83E-15 0.00

Th2(OH)3+5 2.59E-22 0.00 UO2F+ 7.22E-15 0.00

Th2(OH)2+6 4.35E-27 0.00 UO2F2 2.19E-15 0.00

Ca4Th(OH)8+4 1.46E-33 0.00 UO2+2 1.42E-15 0.00

Th4(OH)8+8 1.58E-34 0.00 U(OH)2+2 5.89E-16 0.00

Th6(OH)15+9 3.40E-38 0.00 UO2Cl+ 3.07E-16 0.00

Th6(OH)14+10 0.00E+00 0.00 U(CO3)4-4 2.84E-16 0.00

Total 1.00E-08 100.00 UO2CO3F3-3 1.14E-16 0.00

(UO2)2CO3(OH)3- 9.27E-17 0.00

UO2SO4 3.39E-17 0.00

UO2F3- 3.10E-17 0.00

UO2Cl2 4.45E-18 0.00

UO2(CO3)3-5 2.71E-19 0.00

UO2(OH)4-2 2.22E-19 0.00

UF4 1.46E-19 0.00

UF3+ 7.99E-20 0.00

UO2(SO4)2-2 6.56E-20 0.00

NAGRA NAB 12-52 148


UO2F4-2 6.03E-20 0.00

UF2+2 1.07E-20 0.00

U(CO3)5-6 1.06E-20 0.00

UOH+3 7.11E-22 0.00

UF5- 4.32E-22 0.00

(UO2)2(OH)2+2 2.80E-22 0.00

UF+3 4.08E-23 0.00

UO2(SO4)3-4 1.16E-23 0.00

UF6-2 1.13E-23 0.00

(UO2)3(CO3)6-6 5.65E-24 0.00

(UO2)2OH+3 7.74E-26 0.00

(UO2)3(OH)5+ 1.51E-26 0.00

USO4+2 8.24E-27 0.00

UCl+3 3.38E-27 0.00

U+4 1.52E-27 0.00

U(SO4)2 1.18E-27 0.00

(UO2)3(OH)7- 6.67E-29 0.00

(UO2)3(OH)4+2 1.21E-29 0.00

(UO2)3O(OH)2HCO3+ 1.27E-30 0.00

(UO2)4(OH)7+ 5.52E-34 0.00

Total 1.00E-08 100.00

149 NAGRA NAB 12-52




Np(OH)2+2 7.75E-14 0.00 PuCl+2 5.40E-10 5.40 Am+3 4.62E-10 4.62

Np(CO3)5-6 2.47E-16 0.00 Pu+3 4.33E-10 4.33 Am(CO3)2- 3.31E-10 3.31

NpOH+3 4.08E-20 0.00 Pu(CO3)2- 3.11E-10 3.10 AmHCO3+2 1.91E-10 1.91

NpF2+2 6.86E-21 0.00 PuOH+2 1.64E-10 1.64 AmOH+2 8.78E-11 0.88

NpF+3 6.59E-23 0.00 PuF+2 2.06E-11 0.21 AmCl+2 6.32E-11 0.63

NpSO4+2 7.16E-26 0.00 PuSO4+ 1.69E-11 0.17 AmF+2 2.20E-11 0.22

Np(SO4)2 1.91E-26 0.00 Pu(OH)2+ 1.15E-11 0.12 Am(OH)2+ 6.16E-12 0.06

NpCl+3 9.50E-27 0.00 Pu(CO3)3-3 4.75E-13 0.00 AmSO4+ 4.52E-12 0.05

Np+4 7.07E-27 0.00 PuF2+ 1.82E-13 0.00 AmCl2+ 9.63E-13 0.01

Total 1.00E-08 100.00 Pu(SO4)2- 6.16E-14 0.00 Am(CO3)3-3 5.06E-13 0.01

Pu(OH)3 9.47E-16 0.00 AmF2+ 1.94E-13 0.00

PuCO3(OH)3- 2.18E-10 2.18 Am(SO4)2- 6.56E-16 0.00

Pu(OH)4 1.10E-12 0.01 Am(OH)3 5.06E-16 0.00

Pu(OH)3+ 1.68E-13 0.00 Total 1.00E-08 100.00

Pu(CO3)4-4 8.75E-17 0.00

Pu(OH)2+2 2.39E-18 0.00

Pu(CO3)5-6 1.92E-21 0.00

PuOH+3 1.26E-23 0.00

PuF2+2 7.52E-24 0.00

PuSiO(OH)3+3 2.17E-25 0.00

NAGRA NAB 12-52 150


PuF+3 5.48E-26 0.00

PuSO4+2 8.60E-29 0.00

Pu(SO4)2 2.57E-29 0.00

PuCl+3 2.08E-29 0.00

Pu+4 7.75E-30 0.00

Ca4Pu(OH)8+4 2.52E-38 0.00

PuO2+ 1.08E-23 0.00

PuO2CO3- 1.47E-24 0.00

PuO2OH 2.08E-26 0.00

PuO2(CO3)3-5 2.07E-33 0.00

PuO2CO3 3.96E-39 0.00

PuO2(CO3)2-2 2.22E-39 0.00

PuO2(CO3)3-4 1.85E-40 0.00

PuO2OH+ 0.00E+00 0.00

PuO2(OH)2 0.00E+00 0.00

PuO2F+ 0.00E+00 0.00

PuO2+2 0.00E+00 0.00

PuO2SiO2(OH)2 0.00E+00 0.00

PuO2Cl+ 0.00E+00 0.00

PuO2SiO(OH)3+ 0.00E+00 0.00

PuO2F2 0.00E+00 0.00

PuO2SO4 0.00E+00 0.00

151 NAGRA NAB 12-52


PuO2Cl2 0.00E+00 0.00

PuO2(SO4)2-2 0.00E+00 0.00

(PuO2)2(OH)2+2 0.00E+00 0.00

Total 1.00E-08 100.00

CmSiO(OH)3+2 4.79E-09 47.86

CmCO3+ 4.04E-09 40.44

Cm+3 4.62E-10 4.62

Cm(CO3)2- 3.31E-10 3.31

CmHCO3+2 1.91E-10 1.91

CmOH+2 8.78E-11 0.88

CmCl+2 6.32E-11 0.63

CmF+2 2.20E-11 0.22

Cm(OH)2+ 6.16E-12 0.06

CmSO4+ 4.52E-12 0.05

CmCl2+ 9.63E-13 0.01

Cm(CO3)3-3 5.06E-13 0.01

CmF2+ 1.94E-13 0.00

Cm(SO4)2- 6.56E-16 0.00

Cm(OH)3 5.06E-16 0.00

Total 1.00E-08 100.00

NAGRA NAB 12-52 152

Tab. 2-12: Speciation in MX-80 bentonite porewaters. Species in italics were calculated with supplemental data.


BPW_18_ls

BeOH+ 8.39E-09 83.92 Co+2 4.91E-09 49.11 Ni+2 5.31E-09 53.05

Be+2 4.57E-10 4.57 CoSO4 3.53E-09 35.34 NiSO4 4.28E-09 42.83



BeSO4 2.55E-10 2.55 CoCO3 3.72E-11 0.37 NiOH+ 7.01E-12 0.07

BeCl+ 4.19E-11 0.42 CoCl2 3.21E-11 0.32 NiHS+ 4.30E-15 0.00

Be(SO4)2-2 2.88E-11 0.29 Co(OH)+ 1.32E-11 0.13 Ni(OH)3- 2.11E-17 0.00

Be(OH)3- 1.85E-12 0.02 CoCl3- 1.21E-13 0.00 Ni2OH+3 1.13E-20 0.00

Be2OH+3 2.23E-15 0.00 Co(OH)2 4.84E-14 0.00 Ni(HS)2 8.23E-21 0.00

Be3(OH)3+3 9.36E-17 0.00 CoCl4-2 1.90E-14 0.00 Ni4(OH)4+4 4.52E-33 0.00

Be(OH)4-2 3.54E-19 0.00 Co(CO3)2-2 1.20E-14 0.00 Total 1.00E-08 100.00

Total 1.00E-08 100.00 CoHS+ 5.89E-15 0.00

Co(OH)3- 6.17E-20 0.00

Co2(OH)+3 5.72E-20 0.00

Co(HS)2 3.56E-23 0.00

CoS2O3 2.35E-23 0.00

Co(OH)4-2 3.53E-27 0.00

Co4(OH)4+4 1.45E-35 0.00

Total 1.00E-08 100.00

153 NAGRA NAB 12-52


Se4-2 1.93E-09 48.81 Zr(OH)4 1.00E-08 99.99 Nb(OH)5 5.72E-09 57.20

HSe- 1.90E-09 48.00 Zr(CO3)4-4 5.84E-13 0.01 NbO3- 4.28E-09 42.80

Se3-2 1.25E-10 3.16 Zr4(OH)16 1.41E-15 0.00 Nb(OH)4+ 2.38E-16 0.00


Se2-2 2.04E-13 0.01 Zr(OH)2+2 3.77E-19 0.00

Se-2 7.08E-17 0.00 Ca2Zr(OH)6+2 8.42E-20 0.00

Total 3.96E-09 100.00 Zr(OH)6-2 7.46E-21 0.00

Ca3Zr(OH)6+4 1.93E-21 0.00

Zr(SO4)3-2 1.15E-25 0.00

Zr3(OH)9+3 5.99E-26 0.00

ZrOH+3 3.37E-26 0.00

Zr(SO4)2 4.53E-27 0.00

ZrSO4+2 3.98E-29 0.00

Zr+4 1.23E-32 0.00

ZrCl+3 7.91E-33 0.00

ZrCl2+2 9.27E-34 0.00

Zr4(OH)8+8 0.00E+00 0.00

Zr3(OH)4+8 0.00E+00 0.00

Total 1.00E-08 100.00




NAGRA NAB 12-52 154




TcO+2 2.19E-18 0.00 PdCl2(OH)2-2 7.02E-13 0.01 Ag+ 1.20E-12 0.01

Total 1.00E-08 100.00 Pd(OH)3- 4.65E-13 0.00 Ag(SO4)- 3.65E-13 0.00

PdCl+ 1.70E-14 0.00 AgS- 2.35E-13 0.00

Pd+2 2.34E-18 0.00 AgCO3- 9.21E-16 0.00

Total 1.00E-08 100.00 Ag(HS)2- 1.46E-16 0.00

Ag(OH) 1.03E-17 0.00

Ag(S2O3)- 3.05E-19 0.00

Ag(CO3)2-3 5.21E-21 0.00

Ag(SO3)- 1.05E-21 0.00

Ag(OH)2- 1.65E-22 0.00

Ag(S2O3)2-3 1.44E-29 0.00

Total 1.00E-08 100.00


Sn(OH)5- 1.38E-09 13.82 Sm(SO4)+ 1.92E-09 19.24 EuSO4+ 2.19E-09 21.87

Sn(OH)6-2 1.65E-12 0.02 Sm(SO4)2- 1.22E-09 12.18 EuSiO(OH)3+2 2.02E-09 20.20

Total 1.00E-08 100.00 Sm(CO3)2- 7.42E-10 7.42 Eu(SO4)2- 1.55E-09 15.53

SmSiO(OH)3+2 6.16E-10 6.16 Eu+3 2.38E-10 2.38

Sm+3 5.91E-10 5.91 EuCl+2 9.25E-11 0.92

SmCl+2 9.56E-11 0.96 Eu(CO3)2- 5.97E-11 0.60

Sm(HCO3)+2 4.38E-11 0.44 EuCl2+ 1.34E-11 0.13

155 NAGRA NAB 12-52


Sm(OH)+2 1.82E-11 0.18 EuOH+2 1.34E-11 0.13

Sm(CO3)3-3 1.42E-12 0.01 Eu(OH)2+ 2.12E-12 0.02

Sm(OH)2+ 1.32E-12 0.01 Eu(OH)3 4.57E-14 0.00

Sm(OH)3 3.58E-16 0.00 Eu(OH)4- 2.32E-19 0.00

Ca(Sm(OH)3)+2 2.11E-18 0.00 Total 1.00E-08 100.00

Sm(OH)4- 1.82E-23 0.00

Ca2(Sm(OH)4)+3 3.17E-24 0.00

Ca3(Sm(OH)6)+3 2.92E-36 0.00

Total 1.00E-08 100.00

Ho(CO3)+ 5.62E-09 56.20 PbSO4 2.29E-09 22.85 RaSO4 6.60E-09 65.97

Ho(CO3)2- 1.75E-09 17.52 PbCl+ 2.20E-09 22.03 Ra+2 3.25E-09 32.53

Ho(SO4)+ 1.14E-09 11.41 PbCO3 1.52E-09 15.18 RaCl+ 1.49E-10 1.49

HoSiO(OH)3+2 4.60E-10 4.60 PbHCO3+ 1.46E-09 14.55 RaCO3 4.59E-13 0.00

Ho(SO4)2- 4.56E-10 4.56 Pb+2 1.21E-09 12.07 RaOH+ 4.72E-16 0.00

Ho+3 4.41E-10 4.41 PbCl2 9.47E-10 9.47 Total 1.00E-08 100.00

HoCl+2 7.48E-11 0.75 PbOH+ 1.92E-10 1.92

Ho(HCO3)+2 3.84E-11 0.38 PbCl3- 1.52E-10 1.52

Ho(OH)+2 1.36E-11 0.14 Pb(CO3)2-2 3.98E-11 0.40

Ho(CO3)3-3 1.06E-12 0.01 Pb(OH)2 5.44E-13 0.01

Ho(OH)2+ 9.87E-13 0.01 Pb(OH)3- 7.09E-17 0.00

HoCl2+ 4.03E-13 0.00 Pb2OH+3 1.23E-18 0.00

Ho(OH)3 2.67E-16 0.00 Pb3(OH)4+2 2.65E-23 0.00

NAGRA NAB 12-52 156


Ca(Ho(OH)3)+2 1.58E-18 0.00 Pb4(OH)4+4 1.08E-28 0.00

Ho(OH)4- 1.36E-23 0.00 Pb6(OH)8+4 0.00E+00 0.00

Ca2(Ho(OH)4)+3 2.36E-24 0.00 Total 1.00E-08 100.00

Ca3(Ho(OH)6)+3 2.18E-36 0.00

Total 1.00E-08 100.00


Th(OH)4 9.18E-10 9.18 PaO2(OH) 4.60E-09 46.02 UO2(CO3)3-4 7.52E-10 7.52

ThOH(CO3)4-5 8.58E-12 0.09 PaO2(OH)2- 2.94E-11 0.29 Ca2UO2(CO3)3 5.39E-10 5.38

Th(OH)2+2 3.71E-12 0.04 PaO(OH)+2 2.06E-14 0.00 MgUO2(CO3)3-2 4.66E-10 4.66

Th(OH)4CO3-2 3.18E-13 0.00 PaO(SO4)3-3 6.46E-18 0.00 UO2(CO3)2-2 6.59E-11 0.66

Th(CO3)5-6 9.01E-14 0.00 PaO(SO4)2- 1.07E-18 0.00 UCO3(OH)3- 5.43E-11 0.54

Th(SO4)2 9.53E-15 0.00 PaO(SO4)+ 6.59E-20 0.00 UO2+ 3.03E-12 0.03

ThOH+3 7.59E-15 0.00 Total 1.00E-08 100.00 U(OH)4 2.98E-12 0.03

Th(SO4)3-2 4.82E-15 0.00 UO2CO3 2.58E-12 0.03

ThSO4+2 7.98E-16 0.00 SrUO2(CO3)3-2 6.62E-13 0.01

Th+4 1.84E-18 0.00 U(OH)3+ 6.93E-14 0.00

ThCl+3 1.52E-18 0.00 UO2(OH)2 1.84E-14 0.00

Th4(OH)12+4 5.65E-20 0.00 UO2OH+ 1.71E-14 0.00

Th2(OH)3+5 9.60E-23 0.00 UO2SiO(OH)3+ 5.27E-15 0.00

Th2(OH)2+6 2.04E-27 0.00 UO2SO4 3.38E-15 0.00

Ca4Th(OH)8+4 5.27E-35 0.00 UO2(OH)3- 2.35E-15 0.00

Th4(OH)8+8 1.62E-35 0.00 UO2(SO4)2-2 1.46E-15 0.00

157 NAGRA NAB 12-52


Th6(OH)15+9 6.00E-40 0.00 UO2+2 6.63E-16 0.00

Th6(OH)14+10 0.00E+00 0.00 U(CO3)4-4 2.35E-16 0.00

Total 1.00E-08 100.00 U(OH)2+2 6.03E-17 0.00

UO2(SO4)3-4 6.01E-17 0.00

UO2Cl+ 5.66E-17 0.00

(UO2)2CO3(OH)3- 1.70E-17 0.00

UO2Cl2 3.28E-19 0.00

UO2(CO3)3-5 1.90E-19 0.00

UO2(OH)4-2 4.99E-20 0.00

U(CO3)5-6 1.47E-20 0.00

UOH+3 8.94E-23 0.00

(UO2)2(OH)2+2 4.14E-23 0.00

U(SO4)2 8.14E-24 0.00

(UO2)3(CO3)6-6 7.83E-24 0.00

USO4+2 2.65E-25 0.00

(UO2)2OH+3 1.41E-26 0.00

(UO2)3(OH)5+ 5.80E-28 0.00

U+4 2.37E-28 0.00

UCl+3 2.05E-28 0.00

(UO2)3(OH)7- 1.78E-30 0.00

(UO2)3(OH)4+2 5.65E-31 0.00

(UO2)3O(OH)2HCO3+ 1.07E-31 0.00

NAGRA NAB 12-52 158


(UO2)4(OH)7+ 6.74E-36 0.00

Total 1.00E-08 100.00



Np(OH)2+2 1.13E-13 0.00 PuSO4+ 2.02E-09 20.24 AmSO4+ 7.64E-10 7.64


NpOH+3 7.32E-20 0.00 Pu(CO3)2- 3.91E-10 3.91 Am+3 3.72E-10 3.72

Np(SO4)2 1.88E-21 0.00 PuCO3(OH)3- 2.71E-10 2.71 AmHCO3+2 2.75E-10 2.75

NpSO4+2 3.28E-23 0.00 Pu+3 2.48E-10 2.48 AmOH+2 5.75E-11 0.57

Np+4 1.58E-26 0.00 PuCl+2 1.21E-10 1.21 Am(SO4)2- 2.43E-11 0.24

NpCl+3 8.22E-27 0.00 PuOH+2 7.62E-11 0.76 AmCl+2 1.99E-11 0.20

Total 1.00E-08 100.00 Pu(OH)2+ 4.40E-12 0.04 Am(OH)2+ 3.31E-12 0.03

Pu(CO3)3-3 9.44E-13 0.01 Am(CO3)3-3 1.42E-12 0.01

Pu(OH)4 7.44E-13 0.01 AmCl2+ 1.21E-13 0.00

Pu(OH)3+ 1.38E-13 0.00 Am(OH)3 2.26E-16 0.00

Pu(CO3)4-4 7.04E-16 0.00 Total 1.00E-08 100.00

Pu(OH)3 2.99E-16 0.00

Pu(OH)2+2 2.39E-18 0.00

Pu(CO3)5-6 2.59E-20 0.00

PuO2+ 1.87E-23 0.00

PuOH+3 1.55E-23 0.00

PuO2CO3- 3.86E-24 0.00

159 NAGRA NAB 12-52


Pu(SO4)2 1.73E-24 0.00

PuSiO(OH)3+3 2.68E-25 0.00

PuO2OH 2.99E-26 0.00

PuSO4+2 2.70E-26 0.00

PuCl+3 1.23E-29 0.00

Pu+4 1.18E-29 0.00

PuO2(CO3)3-5 1.41E-32 0.00

PuO2CO3 2.67E-38 0.00

PuO2(CO3)2-2 2.32E-38 0.00

PuO2(CO3)3-4 3.10E-39 0.00

Ca4Pu(OH)8+4 1.70E-39 0.00

PuO2OH+ 2.74E-40 0.00

PuO2SO4 1.64E-40 0.00

PuO2(SO4)2-2 0.00E+00 0.00

PuO2(OH)2 0.00E+00 0.00

PuO2+2 0.00E+00 0.00

PuO2SiO2(OH)2 0.00E+00 0.00

PuO2SiO(OH)3+ 0.00E+00 0.00

PuO2Cl+ 0.00E+00 0.00

PuO2Cl2 0.00E+00 0.00

(PuO2)2(OH)2+2 0.00E+00 0.00

Total 1.00E-08 100.00

NAGRA NAB 12-52 160


CmCO3+ 4.74E-09 47.39

CmSiO(OH)3+2 3.16E-09 31.55

CmSO4+ 7.64E-10 7.64

Cm(CO3)2- 5.88E-10 5.88

Cm+3 3.72E-10 3.72

CmHCO3+2 2.75E-10 2.75

CmOH+2 5.75E-11 0.57

Cm(SO4)2- 2.43E-11 0.24

CmCl+2 1.99E-11 0.20

Cm(OH)2+ 3.31E-12 0.03

Cm(CO3)3-3 1.42E-12 0.01

CmCl2+ 1.21E-13 0.00

Cm(OH)3 2.26E-16 0.00

Total 1.00E-08 100.00

BPW_22_ls

BeOH+ 8.53E-09 85.29 Co+2 5.01E-09 50.12 Ni+2 5.34E-09 53.37


Be+2 2.95E-10 2.95 CoCl+ 1.07E-09 10.74 NiCl+ 3.70E-10 3.70





161 NAGRA NAB 12-52



Be2OH+3 1.46E-15 0.00 Co(OH)2 1.22E-13 0.00 Ni2OH+3 1.81E-20 0.00

Be3(OH)3+3 9.83E-17 0.00 CoCl4-2 1.94E-14 0.00 Ni4(OH)4+4 2.83E-32 0.00

Be(OH)4-2 1.40E-18 0.00 Co(CO3)2-2 1.19E-14 0.00 Total 1.00E-08 100.00

Total 1.00E-08 100.00 CoHS+ 1.03E-14 0.00

Co(OH)3- 2.45E-19 0.00

Co2(OH)+3 9.38E-20 0.00

Co(HS)2 1.07E-22 0.00

CoS2O3 2.57E-23 0.00

Co(OH)4-2 2.21E-26 0.00

Co4(OH)4+4 9.63E-35 0.00

Total 1.00E-08 100.00

HSe- 2.78E-09 60.15 Zr(OH)4 1.00E-08 100.00 NbO3- 5.41E-09 54.06

Se4-2 1.69E-09 36.56 Zr(CO3)4-4 8.96E-14 0.00 Nb(OH)5 4.59E-09 45.94

Se3-2 1.51E-10 3.27 Zr4(OH)16 1.41E-15 0.00 Nb(OH)4+ 1.21E-16 0.00


Se2-2 3.40E-13 0.01 Ca2Zr(OH)6+2 2.15E-19 0.00

Se-2 1.63E-16 0.00 Zr(OH)2+2 1.52E-19 0.00

Total 4.63E-09 100.00 Zr(OH)6-2 1.85E-20 0.00

Ca3Zr(OH)6+4 4.98E-21 0.00

Zr(SO4)3-2 1.80E-26 0.00

Zr3(OH)9+3 1.54E-26 0.00

NAGRA NAB 12-52 162


ZrOH+3 8.65E-27 0.00

Zr(SO4)2 7.18E-28 0.00

ZrSO4+2 6.39E-30 0.00

Zr+4 2.01E-33 0.00

ZrCl+3 1.29E-33 0.00

ZrCl2+2 1.51E-34 0.00

Zr4(OH)8+8 0.00E+00 0.00

Zr3(OH)4+8 0.00E+00 0.00

Total 1.00E-08 100.00






TcO+2 1.01E-18 0.00 Pd(OH)3- 7.69E-13 0.01 Ag+ 1.15E-12 0.01


PdCl+ 7.21E-15 0.00 Ag(SO4)- 3.44E-13 0.00

Pd+2 9.92E-19 0.00 AgCO3- 8.69E-16 0.00

Total 1.00E-08 100.00 Ag(HS)2- 4.11E-16 0.00

Ag(OH) 1.55E-17 0.00

Ag(S2O3)- 3.13E-19 0.00

Ag(CO3)2-3 4.84E-21 0.00

163 NAGRA NAB 12-52


Ag(SO3)- 1.27E-21 0.00

Ag(OH)2- 3.92E-22 0.00

Ag(S2O3)2-3 1.58E-29 0.00

Total 1.00E-08 100.00



Sn(OH)6-2 3.79E-12 0.04 Sm(SO4)2- 1.16E-09 11.59 EuSO4+ 1.95E-09 19.53


Sm(CO3)2- 7.07E-10 7.07 Eu+3 2.16E-10 2.16

Sm+3 5.79E-10 5.79 EuCl+2 8.38E-11 0.84

SmCl+2 9.37E-11 0.94 Eu(CO3)2- 5.25E-11 0.53

Sm(OH)+2 2.81E-11 0.28 EuOH+2 1.91E-11 0.19

Sm(HCO3)+2 2.69E-11 0.27 EuCl2+ 1.21E-11 0.12

Sm(OH)2+ 3.21E-12 0.03 Eu(OH)2+ 4.76E-12 0.05

Sm(CO3)3-3 1.33E-12 0.01 Eu(OH)3 1.61E-13 0.00

Sm(OH)3 1.37E-15 0.00 Eu(OH)4- 1.29E-18 0.00

Ca(Sm(OH)3)+2 8.19E-18 0.00 Total 1.00E-08 100.00

Sm(OH)4- 1.09E-22 0.00

Ca2(Sm(OH)4)+3 1.96E-23 0.00

Ca3(Sm(OH)6)+3 4.53E-35 0.00

Total 1.00E-08 100.00

NAGRA NAB 12-52 164



Ho(CO3)2- 1.69E-09 16.85 PbCl+ 2.32E-09 23.16 Ra+2 3.29E-09 32.85


HoSiO(OH)3+2 7.17E-10 7.17 Pb+2 1.27E-09 12.70 RaCO3 4.57E-13 0.00

Ho(SO4)2- 4.38E-10 4.38 PbCl2 9.95E-10 9.95 RaOH+ 7.50E-16 0.00

Ho+3 4.37E-10 4.37 PbHCO3+ 9.59E-10 9.59 Total 1.00E-08 100.00

HoCl+2 7.40E-11 0.74 PbOH+ 3.17E-10 3.17

Ho(HCO3)+2 2.38E-11 0.24 PbCl3- 1.60E-10 1.60

Ho(OH)+2 2.12E-11 0.21 Pb(CO3)2-2 4.06E-11 0.41

Ho(OH)2+ 2.42E-12 0.02 Pb(OH)2 1.42E-12 0.01

Ho(CO3)3-3 1.01E-12 0.01 Pb(OH)3- 2.91E-16 0.00

HoCl2+ 3.99E-13 0.00 Pb2OH+3 2.14E-18 0.00

Ho(OH)3 1.03E-15 0.00 Pb3(OH)4+2 1.89E-22 0.00

Ca(Ho(OH)3)+2 6.17E-18 0.00 Pb4(OH)4+4 8.10E-28 0.00

Ho(OH)4- 8.23E-23 0.00 Pb6(OH)8+4 5.90E-40 0.00

Ca2(Ho(OH)4)+3 1.48E-23 0.00 Total 1.00E-08 100.00

Ca3(Ho(OH)6)+3 3.42E-35 0.00

Total 1.00E-08 100.00


Th(OH)4 2.05E-09 20.50 PaO2+ 4.23E-09 42.34 UO2(CO3)3-4 7.36E-10 7.36



165 NAGRA NAB 12-52



Th(CO3)5-6 3.04E-14 0.00 PaO(SO4)2- 3.31E-19 0.00 UO2(CO3)2-2 6.56E-11 0.66

ThOH+3 4.35E-15 0.00 PaO(SO4)+ 2.07E-20 0.00 U(OH)4 9.72E-12 0.10

Th(SO4)2 3.37E-15 0.00 Total 1.00E-08 100.00 UO2+ 5.54E-12 0.06

Th(SO4)3-2 1.68E-15 0.00 UO2CO3 2.60E-12 0.03

ThSO4+2 2.87E-16 0.00 SrUO2(CO3)3-2 6.33E-13 0.01

Th+4 6.69E-19 0.00 U(OH)3+ 1.44E-13 0.00

ThCl+3 5.52E-19 0.00 UO2(OH)2 4.68E-14 0.00

Th4(OH)12+4 2.29E-19 0.00 UO2OH+ 2.76E-14 0.00

Th2(OH)3+5 4.96E-23 0.00 UO2(OH)3- 9.37E-15 0.00

Th2(OH)2+6 6.70E-28 0.00 UO2SiO(OH)3+ 8.51E-15 0.00

Ca4Th(OH)8+4 7.64E-34 0.00 UO2SO4 3.41E-15 0.00

Th4(OH)8+8 1.07E-35 0.00 UO2(SO4)2-2 1.45E-15 0.00

Th6(OH)15+9 1.25E-39 0.00 UO2+2 6.80E-16 0.00

Th6(OH)14+10 0.00E+00 0.00 U(CO3)4-4 1.18E-16 0.00

Total 1.00E-08 100.00 U(OH)2+2 7.95E-17 0.00

(UO2)2CO3(OH)3- 6.88E-17 0.00

UO2(SO4)3-4 5.88E-17 0.00

UO2Cl+ 5.80E-17 0.00

UO2Cl2 3.36E-19 0.00

UO2(CO3)3-5 3.31E-19 0.00

UO2(OH)4-2 3.13E-19 0.00

NAGRA NAB 12-52 166


U(CO3)5-6 7.22E-21 0.00

(UO2)2(OH)2+2 1.08E-22 0.00

UOH+3 7.49E-23 0.00

(UO2)3(CO3)6-6 7.70E-24 0.00

U(SO4)2 4.21E-24 0.00

USO4+2 1.39E-25 0.00

(UO2)2OH+3 2.33E-26 0.00

(UO2)3(OH)5+ 6.03E-27 0.00

U+4 1.26E-28 0.00

UCl+3 1.09E-28 0.00

(UO2)3(OH)7- 4.59E-29 0.00

(UO2)3(OH)4+2 3.74E-30 0.00

(UO2)3O(OH)2HCO3+ 4.43E-31 0.00

(UO2)4(OH)7+ 1.78E-34 0.00

Total 1.00E-08 100.00





NpOH+3 1.89E-20 0.00 PuCO3(OH)3- 5.09E-10 5.09 Am+3 3.19E-10 3.19


NpSO4+2 5.31E-24 0.00 Pu+3 2.16E-10 2.16 AmOH+2 7.76E-11 0.78

167 NAGRA NAB 12-52


Np+4 2.59E-27 0.00 PuCl+2 1.06E-10 1.06 Am(SO4)2- 2.02E-11 0.20

NpCl+3 1.35E-27 0.00 PuOH+2 1.05E-10 1.05 AmCl+2 1.71E-11 0.17


Pu(OH)4 2.24E-12 0.02 Am(CO3)3-3 1.16E-12 0.01

Pu(CO3)3-3 7.89E-13 0.01 AmCl2+ 1.03E-13 0.00

Pu(OH)3+ 2.63E-13 0.00 Am(OH)3 7.54E-16 0.00

Pu(OH)3 1.02E-15 0.00 Total 1.00E-08 100.00

Pu(CO3)4-4 3.25E-16 0.00

Pu(OH)2+2 2.90E-18 0.00

Pu(CO3)5-6 1.18E-20 0.00

PuO2+ 3.15E-23 0.00

PuOH+3 1.19E-23 0.00

PuO2CO3- 6.40E-24 0.00

Pu(SO4)2 8.23E-25 0.00

PuSiO(OH)3+3 2.07E-25 0.00

PuO2OH 7.92E-26 0.00

PuSO4+2 1.30E-26 0.00

PuCl+3 6.02E-30 0.00

Pu+4 5.79E-30 0.00

PuO2(CO3)3-5 2.27E-32 0.00

Ca4Pu(OH)8+4 3.32E-38 0.00

PuO2CO3 2.48E-38 0.00

NAGRA NAB 12-52 168


PuO2(CO3)2-2 2.12E-38 0.00

PuO2(CO3)3-4 2.80E-39 0.00

PuO2OH+ 4.07E-40 0.00

PuO2SO4 1.52E-40 0.00

PuO2(OH)2 1.10E-40 0.00

PuO2(SO4)2-2 0.00E+00 0.00

PuO2+2 0.00E+00 0.00

PuO2SiO2(OH)2 0.00E+00 0.00

PuO2SiO(OH)3+ 0.00E+00 0.00

PuO2Cl+ 0.00E+00 0.00

PuO2Cl2 0.00E+00 0.00

(PuO2)2(OH)2+2 0.00E+00 0.00

Total 1.00E-08 100.00

CmSiO(OH)3+2 4.26E-09 42.62

CmCO3+ 4.01E-09 40.10

CmSO4+ 6.47E-10 6.47

Cm(CO3)2- 4.90E-10 4.90

Cm+3 3.19E-10 3.19

CmHCO3+2 1.48E-10 1.48

CmOH+2 7.76E-11 0.78

Cm(SO4)2- 2.02E-11 0.20

CmCl+2 1.71E-11 0.17

169 NAGRA NAB 12-52


Cm(OH)2+ 7.04E-12 0.07

Cm(CO3)3-3 1.16E-12 0.01

CmCl2+ 1.03E-13 0.00

Cm(OH)3 7.54E-16 0.00

Total 1.00E-08 100.00

BPW_22_ls_a

BeOH+ 8.51E-09 85.13 Co+2 4.98E-09 49.77 Ni+2 5.24E-09 52.40


Be+2 2.87E-10 2.87 CoCl+ 9.48E-10 9.48 NiCl+ 3.23E-10 3.23






Be2OH+3 1.42E-15 0.00 CoCl3- 8.53E-14 0.00 Ni2OH+3 1.78E-20 0.00

Be3(OH)3+3 9.74E-17 0.00 Co(CO3)2-2 1.30E-14 0.00 Ni4(OH)4+4 2.90E-32 0.00

Be(OH)4-2 1.50E-18 0.00 CoCl4-2 1.19E-14 0.00 Total 1.00E-08 100.00

Total 1.00E-08 100.00 CoHS+ 1.15E-14 0.00

Co(OH)3- 2.62E-19 0.00

Co2(OH)+3 9.46E-20 0.00

Co(HS)2 1.34E-22 0.00

CoS2O3 2.95E-23 0.00

NAGRA NAB 12-52 170


Co(OH)4-2 2.41E-26 0.00

Co4(OH)4+4 1.03E-34 0.00

Total 1.00E-08 100.00

HSe- 2.86E-09 61.02 Zr(OH)4 1.00E-08 100.00 NbO3- 5.46E-09 54.57

Se4-2 1.67E-09 35.70 Zr(CO3)4-4 9.83E-14 0.00 Nb(OH)5 4.54E-09 45.43

Se3-2 1.52E-10 3.26 Zr4(OH)16 1.41E-15 0.00 Nb(OH)4+ 1.17E-16 0.00


Se2-2 3.49E-13 0.01 Ca2Zr(OH)6+2 2.05E-19 0.00

Se-2 1.71E-16 0.00 Zr(OH)2+2 1.45E-19 0.00

Total 4.68E-09 100.00 Zr(OH)6-2 1.93E-20 0.00

Ca3Zr(OH)6+4 4.50E-21 0.00

Zr(SO4)3-2 1.89E-26 0.00

Zr3(OH)9+3 1.43E-26 0.00

ZrOH+3 8.02E-27 0.00

Zr(SO4)2 7.21E-28 0.00

ZrSO4+2 6.10E-30 0.00

Zr+4 1.81E-33 0.00

ZrCl+3 1.04E-33 0.00

ZrCl2+2 1.08E-34 0.00

Zr4(OH)8+8 0.00E+00 0.00

Zr3(OH)4+8 0.00E+00 0.00

Total 1.00E-08 100.00

171 NAGRA NAB 12-52







TcO+2 9.56E-19 0.00 Pd(OH)3- 7.98E-13 0.01 Ag+ 1.50E-12 0.01


PdCl+ 6.18E-15 0.00 Ag(SO4)- 4.68E-13 0.00

Pd+2 9.58E-19 0.00 AgCO3- 1.18E-15 0.00

Total 1.00E-08 100.00 Ag(HS)2- 6.73E-16 0.00

Ag(OH) 2.07E-17 0.00

Ag(S2O3)- 4.68E-19 0.00

Ag(CO3)2-3 6.89E-21 0.00

Ag(SO3)- 1.77E-21 0.00

Ag(OH)2- 5.33E-22 0.00

Ag(S2O3)2-3 2.71E-29 0.00

Total 1.00E-08 100.00



Sn(OH)6-2 3.94E-12 0.04 Sm(SO4)2- 1.21E-09 12.14 EuSO4+ 1.96E-09 19.59


Sm(CO3)2- 7.40E-10 7.40 Eu+3 2.05E-10 2.05

NAGRA NAB 12-52 172


Sm+3 5.48E-10 5.48 EuCl+2 7.09E-11 0.71

SmCl+2 7.89E-11 0.79 Eu(CO3)2- 5.53E-11 0.55

Sm(OH)+2 2.73E-11 0.27 EuOH+2 1.86E-11 0.19

Sm(HCO3)+2 2.62E-11 0.26 EuCl2+ 9.12E-12 0.09

Sm(OH)2+ 3.20E-12 0.03 Eu(OH)2+ 4.77E-12 0.05

Sm(CO3)3-3 1.46E-12 0.01 Eu(OH)3 1.65E-13 0.00

Sm(OH)3 1.40E-15 0.00 Eu(OH)4- 1.35E-18 0.00

Ca(Sm(OH)3)+2 7.95E-18 0.00 Total 1.00E-08 100.00

Sm(OH)4- 1.14E-22 0.00

Ca2(Sm(OH)4)+3 1.86E-23 0.00

Ca3(Sm(OH)6)+3 4.30E-35 0.00

Total 1.00E-08 100.00


Ho(CO3)2- 1.76E-09 17.60 PbCl+ 2.12E-09 21.15 Ra+2 3.18E-09 31.81


HoSiO(OH)3+2 6.95E-10 6.95 Pb+2 1.31E-09 13.05 RaCO3 4.66E-13 0.00

Ho(SO4)2- 4.58E-10 4.58 PbHCO3+ 1.01E-09 10.13 RaOH+ 7.44E-16 0.00

Ho+3 4.12E-10 4.12 PbCl2 8.07E-10 8.07 Total 1.00E-08 100.00

HoCl+2 6.21E-11 0.62 PbOH+ 3.34E-10 3.34

Ho(HCO3)+2 2.31E-11 0.23 PbCl3- 1.15E-10 1.15

Ho(OH)+2 2.05E-11 0.21 Pb(CO3)2-2 4.60E-11 0.46

Ho(OH)2+ 2.40E-12 0.02 Pb(OH)2 1.53E-12 0.02

173 NAGRA NAB 12-52


Ho(CO3)3-3 1.10E-12 0.01 Pb(OH)3- 3.21E-16 0.00

HoCl2+ 2.97E-13 0.00 Pb2OH+3 2.31E-18 0.00

Ho(OH)3 1.05E-15 0.00 Pb3(OH)4+2 2.26E-22 0.00

Ca(Ho(OH)3)+2 5.98E-18 0.00 Pb4(OH)4+4 9.92E-28 0.00

Ho(OH)4- 8.56E-23 0.00 Pb6(OH)8+4 8.43E-40 0.00

Ca2(Ho(OH)4)+3 1.39E-23 0.00 Total 1.00E-08 100.00

Ca3(Ho(OH)6)+3 3.23E-35 0.00

Total 1.00E-08 100.00


Th(OH)4 1.97E-09 19.72 PaO2+ 4.18E-09 41.75 UO2(CO3)3-4 7.67E-10 7.67




Th(CO3)5-6 3.33E-14 0.00 PaO(SO4)2- 3.44E-19 0.00 UO2(CO3)2-2 6.56E-11 0.66

ThOH+3 3.88E-15 0.00 PaO(SO4)+ 2.04E-20 0.00 U(OH)4 9.47E-12 0.09

Th(SO4)2 3.26E-15 0.00 Total 1.00E-08 100.00 UO2+ 5.20E-12 0.05

Th(SO4)3-2 1.70E-15 0.00 UO2CO3 2.48E-12 0.02

ThSO4+2 2.63E-16 0.00 SrUO2(CO3)3-2 5.89E-13 0.01

Th+4 5.80E-19 0.00 U(OH)3+ 1.37E-13 0.00

ThCl+3 4.27E-19 0.00 UO2(OH)2 4.45E-14 0.00

Th4(OH)12+4 1.77E-19 0.00 UO2OH+ 2.56E-14 0.00

Th2(OH)3+5 4.02E-23 0.00 UO2(OH)3- 9.13E-15 0.00

NAGRA NAB 12-52 174


Th2(OH)2+6 5.27E-28 0.00 UO2SiO(OH)3+ 7.91E-15 0.00

Ca4Th(OH)8+4 6.65E-34 0.00 UO2SO4 3.25E-15 0.00

Th4(OH)8+8 7.28E-36 0.00 UO2(SO4)2-2 1.45E-15 0.00

Th6(OH)15+9 7.66E-40 0.00 UO2+2 6.16E-16 0.00

Th6(OH)14+10 0.00E+00 0.00 U(CO3)4-4 1.26E-16 0.00

Total 1.00E-08 100.00 U(OH)2+2 7.37E-17 0.00

(UO2)2CO3(OH)3- 6.39E-17 0.00

UO2(SO4)3-4 6.12E-17 0.00

UO2Cl+ 4.67E-17 0.00

UO2(CO3)3-5 3.56E-19 0.00

UO2(OH)4-2 3.12E-19 0.00

UO2Cl2 2.40E-19 0.00

U(CO3)5-6 8.01E-21 0.00

(UO2)2(OH)2+2 9.29E-23 0.00

UOH+3 6.77E-23 0.00

(UO2)3(CO3)6-6 7.57E-24 0.00

U(SO4)2 4.11E-24 0.00

USO4+2 1.29E-25 0.00

(UO2)2OH+3 1.95E-26 0.00

(UO2)3(OH)5+ 5.07E-27 0.00

U+4 1.11E-28 0.00

UCl+3 8.54E-29 0.00

175 NAGRA NAB 12-52


(UO2)3(OH)7- 4.05E-29 0.00

(UO2)3(OH)4+2 3.07E-30 0.00

(UO2)3O(OH)2HCO3+ 3.73E-31 0.00

(UO2)4(OH)7+ 1.43E-34 0.00

Total 1.00E-08 100.00





NpOH+3 1.75E-20 0.00 PuCO3(OH)3- 5.28E-10 5.28 Am+3 3.06E-10 3.06


NpSO4+2 5.06E-24 0.00 Pu+3 2.05E-10 2.05 AmOH+2 7.64E-11 0.76

Np+4 2.33E-27 0.00 PuOH+2 1.02E-10 1.02 Am(SO4)2- 2.15E-11 0.21

NpCl+3 1.08E-27 0.00 PuCl+2 8.92E-11 0.89 AmCl+2 1.46E-11 0.15


Pu(OH)4 2.26E-12 0.02 Am(CO3)3-3 1.29E-12 0.01

Pu(CO3)3-3 8.66E-13 0.01 AmCl2+ 7.83E-14 0.00

Pu(OH)3+ 2.59E-13 0.00 Am(OH)3 7.80E-16 0.00

Pu(OH)3 1.04E-15 0.00 Total 1.00E-08 100.00

Pu(CO3)4-4 3.60E-16 0.00

Pu(OH)2+2 2.79E-18 0.00

Pu(CO3)5-6 1.35E-20 0.00

NAGRA NAB 12-52 176


PuO2+ 3.08E-23 0.00

PuOH+3 1.12E-23 0.00

PuO2CO3- 6.55E-24 0.00

Pu(SO4)2 8.36E-25 0.00

PuSiO(OH)3+3 1.94E-25 0.00

PuO2OH 7.91E-26 0.00

PuSO4+2 1.26E-26 0.00

Pu+4 5.28E-30 0.00

PuCl+3 4.89E-30 0.00

PuO2(CO3)3-5 2.53E-32 0.00

Ca4Pu(OH)8+4 3.03E-38 0.00

PuO2CO3 2.46E-38 0.00

PuO2(CO3)2-2 2.20E-38 0.00

PuO2(CO3)3-4 3.02E-39 0.00

PuO2OH+ 3.93E-40 0.00

PuO2SO4 1.51E-40 0.00

PuO2(OH)2 1.08E-40 0.00

PuO2(SO4)2-2 0.00E+00 0.00

PuO2+2 0.00E+00 0.00

PuO2SiO2(OH)2 0.00E+00 0.00

PuO2SiO(OH)3+ 0.00E+00 0.00

PuO2Cl+ 0.00E+00 0.00

177 NAGRA NAB 12-52


PuO2Cl2 0.00E+00 0.00

(PuO2)2(OH)2+2 0.00E+00 0.00

Total 1.00E-08 100.00

CmSiO(OH)3+2 4.20E-09 41.97

CmCO3+ 4.06E-09 40.55

CmSO4+ 6.54E-10 6.54

Cm(CO3)2- 5.21E-10 5.21

Cm+3 3.06E-10 3.06

CmHCO3+2 1.46E-10 1.46

CmOH+2 7.64E-11 0.76

Cm(SO4)2- 2.15E-11 0.21

CmCl+2 1.46E-11 0.15

Cm(OH)2+ 7.11E-12 0.07

Cm(CO3)3-3 1.29E-12 0.01

CmCl2+ 7.83E-14 0.00

Cm(OH)3 7.80E-16 0.00

Total 1.00E-08 100.00

BPW_25_hs

BeOH+ 8.78E-09 87.78 Co+2 4.62E-09 46.15 Ni+2 6.75E-09 67.49


Be+2 4.23E-10 4.23 CoSO4 8.16E-10 8.16 NiSO4 1.34E-09 13.39

BeCl+ 1.57E-10 1.57 CoCl2 4.54E-10 4.54 NiCO3 1.14E-11 0.11

NAGRA NAB 12-52 178


BeCO3 8.11E-11 0.81 CoHCO3+ 8.90E-11 0.89 NiOH+ 1.01E-11 0.10

BeSO4 5.81E-11 0.58 Co(OH)+ 1.41E-11 0.14 NiHS+ 7.14E-15 0.00

Be(OH)3- 1.96E-12 0.02 CoCO3 8.36E-12 0.08 Ni(OH)3- 3.06E-17 0.00

Be(SO4)2-2 1.18E-12 0.01 CoCl3- 5.92E-12 0.06 Ni2OH+3 1.78E-20 0.00

Be2OH+3 1.85E-15 0.00 CoCl4-2 2.99E-12 0.03 Ni(HS)2 1.65E-20 0.00

Be3(OH)3+3 8.50E-17 0.00 Co(OH)2 5.37E-14 0.00 Ni4(OH)4+4 1.21E-32 0.00


Total 1.00E-08 100.00 Co(CO3)2-2 4.72E-16 0.00

Co(OH)3- 6.62E-20 0.00

Co2(OH)+3 4.89E-20 0.00

Co(HS)2 5.28E-23 0.00

CoS2O3 6.27E-24 0.00

Co(OH)4-2 3.39E-27 0.00

Co4(OH)4+4 1.16E-35 0.00

Total 1.00E-08 100.00

HSe- 2.57E-09 57.56 Zr(OH)4 1.00E-08 100.00 Nb(OH)5 5.70E-09 56.96

Se4-2 1.76E-09 39.58 Zr4(OH)16 1.41E-15 0.00 NbO3- 4.30E-09 43.04

Se3-2 1.26E-10 2.83 Zr(CO3)4-4 5.41E-16 0.00 Nb(OH)4+ 2.26E-16 0.00


Se2-2 2.26E-13 0.01 Ca2Zr(OH)6+2 1.74E-18 0.00

Se-2 8.69E-17 0.00 Zr(OH)2+2 3.19E-19 0.00

Total 4.46E-09 100.00 Ca3Zr(OH)6+4 1.22E-19 0.00

179 NAGRA NAB 12-52


Zr(OH)6-2 6.47E-21 0.00

Zr3(OH)9+3 4.16E-26 0.00

ZrOH+3 2.34E-26 0.00

Zr(SO4)3-2 9.03E-28 0.00

Zr(SO4)2 1.97E-28 0.00

ZrSO4+2 7.01E-30 0.00

ZrCl+3 1.96E-32 0.00

ZrCl2+2 1.00E-32 0.00

Zr+4 6.50E-33 0.00

Zr4(OH)8+8 0.00E+00 0.00

Zr3(OH)4+8 0.00E+00 0.00

1.00E-08 100.00






TcO+2 2.44E-18 0.00 PdCl2(OH)2-2 7.80E-13 0.01 Ag+ 2.84E-14 0.00


PdCl+ 5.83E-15 0.00 Ag(SO4)- 1.81E-15 0.00

Pd+2 1.99E-19 0.00 Ag(HS)2- 4.66E-18 0.00

Total 1.00E-08 100.00 AgCO3- 4.44E-18 0.00

NAGRA NAB 12-52 180


Ag(OH) 2.54E-19 0.00

Ag(S2O3)- 1.75E-21 0.00

Ag(SO3)- 8.00E-24 0.00

Ag(OH)2- 3.95E-24 0.00

Ag(CO3)2-3 3.78E-24 0.00

Ag(S2O3)2-3 1.47E-32 0.00

Total 1.00E-08 100.00



Sn(OH)6-2 1.44E-12 0.01 Sm+3 1.57E-09 15.65 EuSO4+ 1.23E-09 12.26

Total 1.00E-08 100.00 Sm(SO4)+ 1.46E-09 14.62 EuCl+2 7.88E-10 7.88

SmCl+2 1.10E-09 11.04 Eu+3 4.66E-10 4.66

Sm(SO4)2- 1.95E-10 1.95 EuCl2+ 4.61E-10 4.61

Sm(CO3)2- 1.12E-10 1.12 Eu(SO4)2- 1.83E-10 1.83

Sm(OH)+2 5.88E-11 0.59 EuOH+2 3.19E-11 0.32

Sm(HCO3)+2 2.82E-11 0.28 Eu(CO3)2- 6.66E-12 0.07

Sm(OH)2+ 4.82E-12 0.05 Eu(OH)2+ 5.71E-12 0.06

Sm(CO3)3-3 3.23E-14 0.00 Eu(OH)3 1.29E-13 0.00

Sm(OH)3 1.37E-15 0.00 Eu(OH)4- 6.31E-19 0.00

Ca(Sm(OH)3)+2 3.37E-17 0.00 Total 1.00E-08 100.00

Ca2(Sm(OH)4)+3 2.05E-22 0.00

Sm(OH)4- 6.71E-23 0.00

181 NAGRA NAB 12-52


Ca3(Sm(OH)6)+3 9.32E-34 0.00

Total 1.00E-08 100.00

Ho(CO3)+ 4.64E-09 46.40 PbCl2 4.23E-09 42.28 Ra+2 5.94E-09 59.40


Ho+3 1.31E-09 13.06 PbCl3- 2.35E-09 23.48 RaCl+ 1.10E-09 10.99

Ho(SO4)+ 9.69E-10 9.69 Pb+2 3.57E-10 3.57 RaCO3 2.00E-13 0.00



Ho(SO4)2- 8.16E-11 0.82 PbHCO3+ 9.70E-11 0.97

Ho(OH)+2 4.91E-11 0.49 PbOH+ 6.41E-11 0.64

Ho(HCO3)+2 2.77E-11 0.28 Pb(CO3)2-2 4.93E-13 0.00

HoCl2+ 2.10E-11 0.21 Pb(OH)2 1.90E-13 0.00

Ho(OH)2+ 4.03E-12 0.04 Pb(OH)3- 2.40E-17 0.00

Ho(CO3)3-3 2.70E-14 0.00 Pb2OH+3 1.04E-19 0.00

Ho(OH)3 1.14E-15 0.00 Pb3(OH)4+2 9.57E-25 0.00

Ca(Ho(OH)3)+2 2.81E-17 0.00 Pb4(OH)4+4 8.48E-31 0.00

Ca2(Ho(OH)4)+3 1.71E-22 0.00 Pb6(OH)8+4 0.00E+00 0.00

Ho(OH)4- 5.60E-23 0.00 Total 1.00E-08 100.00

Ca3(Ho(OH)6)+3 7.78E-34 0.00

Total 1.00E-08 100.00



NAGRA NAB 12-52 182



Th(OH)4CO3-2 4.49E-13 0.00 PaO(OH)+2 1.77E-14 0.00 UCO3(OH)3- 3.63E-10 3.63

ThOH(CO3)4-5 4.54E-14 0.00 PaO(SO4)2- 4.54E-20 0.00 U(OH)4 1.02E-10 1.02

ThOH+3 4.24E-14 0.00 PaO(SO4)3-3 4.23E-20 0.00 UO2+ 8.13E-11 0.81

Th(SO4)2 3.32E-15 0.00 PaO(SO4)+ 1.33E-20 0.00 UO2(CO3)3-4 7.73E-11 0.77

ThSO4+2 1.13E-15 0.00 Total 1.00E-08 100.00 UO2(CO3)2-2 5.26E-11 0.53

Th(SO4)3-2 3.03E-16 0.00 UO2CO3 1.17E-11 0.12

Th4(OH)12+4 1.25E-16 0.00 U(OH)3+ 2.26E-12 0.02

Th(CO3)5-6 6.35E-17 0.00 SrUO2(CO3)3-2 1.05E-12 0.01

ThCl+3 3.03E-17 0.00 UO2(OH)2 4.14E-13 0.00

Th+4 7.78E-18 0.00 UO2OH+ 3.67E-13 0.00

Th2(OH)3+5 2.30E-21 0.00 UO2SiO(OH)3+ 1.12E-13 0.00

Th2(OH)2+6 3.18E-26 0.00 UO2(OH)3- 5.11E-14 0.00

Ca4Th(OH)8+4 1.33E-31 0.00 UO2SO4 1.58E-14 0.00

Th4(OH)8+8 5.45E-33 0.00 UO2+2 1.26E-14 0.00

Th6(OH)15+9 6.76E-36 0.00 UO2Cl+ 4.35E-15 0.00

Th6(OH)14+10 1.06E-40 0.00 U(OH)2+2 1.74E-15 0.00

Total 1.00E-08 100.00 (UO2)2CO3(OH)3- 1.69E-15 0.00

UO2(SO4)2-2 1.23E-15 0.00

UO2Cl2 9.42E-17 0.00

U(CO3)4-4 7.41E-18 0.00

UO2(SO4)3-4 6.73E-18 0.00

183 NAGRA NAB 12-52


UO2(OH)4-2 9.72E-19 0.00

(UO2)2(OH)2+2 1.77E-20 0.00

UO2(CO3)3-5 1.73E-20 0.00

UOH+3 2.12E-21 0.00

U(CO3)5-6 4.38E-23 0.00

U(SO4)2 1.20E-23 0.00

(UO2)3(OH)5+ 6.29E-24 0.00

(UO2)2OH+3 4.93E-24 0.00

USO4+2 1.60E-24 0.00

(UO2)3(CO3)6-6 1.58E-24 0.00

(UO2)3(OH)7- 1.96E-26 0.00

UCl+3 1.74E-26 0.00

(UO2)3(OH)4+2 5.43E-27 0.00

U+4 4.26E-27 0.00

(UO2)3O(OH)2HCO3+ 2.35E-28 0.00

(UO2)4(OH)7+ 1.64E-30 0.00

Total 1.00E-08 100.00



Np(CO3)4-4 6.96E-14 0.00 PuSO4+ 1.15E-09 11.52 Am+3 6.23E-10 6.23


NpOH+3 5.12E-20 0.00 Pu+3 4.91E-10 4.91 AmCl+2 1.46E-10 1.46

NAGRA NAB 12-52 184


Np(SO4)2 8.19E-23 0.00 Pu(SO4)2- 1.93E-10 1.93 AmOH+2 1.17E-10 1.17

NpSO4+2 5.83E-24 0.00 PuOH+2 1.85E-10 1.85 AmHCO3+2 1.12E-10 1.12

NpCl+3 2.05E-26 0.00 PuCO3(OH)3- 1.21E-10 1.21 Am(CO3)2- 5.62E-11 0.56

Np+4 8.37E-27 0.00 Pu(CO3)2- 4.43E-11 0.44 Am(OH)2+ 7.64E-12 0.08

Total 1.00E-08 100.00 Pu(OH)2+ 1.20E-11 0.12 AmCl2+ 3.55E-12 0.04

Pu(OH)4 1.70E-12 0.02 Am(SO4)2- 2.45E-12 0.02

Pu(OH)3+ 3.01E-13 0.00 Am(CO3)3-3 2.04E-14 0.00

Pu(CO3)3-3 1.61E-14 0.00 Am(OH)3 5.44E-16 0.00

Pu(OH)3 8.55E-16 0.00 Total 1.00E-08 100.00

Pu(OH)2+2 4.62E-18 0.00

Pu(CO3)4-4 1.49E-18 0.00

PuO2+ 3.37E-23 0.00

PuOH+3 2.45E-23 0.00

Pu(CO3)5-6 5.19E-24 0.00

PuO2CO3- 1.42E-24 0.00

PuSiO(OH)3+3 4.20E-25 0.00

Pu(SO4)2 1.71E-25 0.00

PuO2OH 5.63E-26 0.00

PuSO4+2 1.09E-26 0.00

PuCl+3 6.97E-29 0.00

Pu+4 1.42E-29 0.00

PuO2(CO3)3-5 8.65E-35 0.00

185 NAGRA NAB 12-52


Ca4Pu(OH)8+4 1.22E-36 0.00

PuO2CO3 8.14E-39 0.00

PuO2(CO3)2-2 1.24E-39 0.00

PuO2OH+ 3.95E-40 0.00

PuO2(OH)2 0.00E+00 0.00

PuO2SO4 0.00E+00 0.00

PuO2+2 0.00E+00 0.00

PuO2(CO3)3-4 0.00E+00 0.00

PuO2Cl+ 0.00E+00 0.00

PuO2SiO2(OH)2 0.00E+00 0.00

PuO2(SO4)2-2 0.00E+00 0.00

PuO2SiO(OH)3+ 0.00E+00 0.00

PuO2Cl2 0.00E+00 0.00

(PuO2)2(OH)2+2 0.00E+00 0.00

Total 1.00E-08 100.00

CmSiO(OH)3+2 6.35E-09 63.53

CmCO3+ 2.21E-09 22.12

Cm+3 6.23E-10 6.23

CmSO4+ 3.67E-10 3.67

CmCl+2 1.46E-10 1.46

CmOH+2 1.17E-10 1.17

CmHCO3+2 1.12E-10 1.12

NAGRA NAB 12-52 186


Cm(CO3)2- 5.62E-11 0.56

Cm(OH)2+ 7.64E-12 0.08

CmCl2+ 3.55E-12 0.04

Cm(SO4)2- 2.45E-12 0.02

Cm(CO3)3-3 2.04E-14 0.00

Cm(OH)3 5.44E-16 0.00

Total 1.00E-08 100.00

BPW_25_hs_a

BeOH+ 8.78E-09 87.80 Co+2 4.71E-09 47.10 Ni+2 6.77E-09 67.72


Be+2 4.11E-10 4.11 CoSO4 8.70E-10 8.70 NiSO4 1.40E-09 14.03

BeCl+ 1.45E-10 1.44 CoCl2 4.22E-10 4.22 NiCO3 1.22E-11 0.12

BeCO3 8.37E-11 0.84 CoHCO3+ 9.29E-11 0.93 NiOH+ 1.04E-11 0.10

BeSO4 5.89E-11 0.59 Co(OH)+ 1.48E-11 0.15 NiHS+ 7.06E-15 0.00

Be(OH)3- 2.13E-12 0.02 CoCO3 9.06E-12 0.09 Ni(OH)3- 3.45E-17 0.00

Be(SO4)2-2 1.29E-12 0.01 CoCl3- 5.30E-12 0.05 Ni2OH+3 1.87E-20 0.00

Be2OH+3 1.83E-15 0.00 CoCl4-2 2.61E-12 0.03 Ni(HS)2 1.62E-20 0.00

Be3(OH)3+3 8.71E-17 0.00 Co(OH)2 5.87E-14 0.00 Ni4(OH)4+4 1.45E-32 0.00


Total 1.00E-08 100.00 Co(CO3)2-2 5.62E-16 0.00

Co(OH)3- 7.58E-20 0.00

Co2(OH)+3 5.33E-20 0.00

187 NAGRA NAB 12-52


Co(HS)2 5.26E-23 0.00

CoS2O3 6.37E-24 0.00

Co(OH)4-2 4.10E-27 0.00

Co4(OH)4+4 1.49E-35 0.00

Total 1.00E-08 100.00

HSe- 2.61E-09 58.06 Zr(OH)4 1.00E-08 100.00 Nb(OH)5 5.59E-09 55.89

Se4-2 1.75E-09 39.05 Zr4(OH)16 1.41E-15 0.00 NbO3- 4.41E-09 44.11

Se3-2 1.28E-10 2.86 Zr(CO3)4-4 6.62E-16 0.00 Nb(OH)4+ 2.14E-16 0.00


Se2-2 2.37E-13 0.01 Ca2Zr(OH)6+2 1.70E-18 0.00

Se-2 9.31E-17 0.00 Zr(OH)2+2 2.98E-19 0.00

Total 4.49E-09 100.00 Ca3Zr(OH)6+4 1.18E-19 0.00

Zr(OH)6-2 7.14E-21 0.00

Zr3(OH)9+3 3.80E-26 0.00

ZrOH+3 2.14E-26 0.00

Zr(SO4)3-2 9.25E-28 0.00

Zr(SO4)2 1.87E-28 0.00

ZrSO4+2 6.38E-30 0.00

ZrCl+3 1.65E-32 0.00

ZrCl2+2 7.96E-33 0.00

Zr+4 5.85E-33 0.00

Zr4(OH)8+8 0.00E+00 0.00

NAGRA NAB 12-52 188


Zr3(OH)4+8 0.00E+00 0.00

Total 1.00E-08 100.00


TcCO3(OH)2 5.01E-10 5.01 Pd(OH)2 1.12E-09 11.22 AgCl3-2 1.91E-09 19.05

TcCO3(OH)3- 4.08E-11 0.41 PdCl3- 1.04E-09 10.38 AgCl2- 1.54E-09 15.44



TcO+2 2.27E-18 0.00 PdCl2(OH)2-2 8.93E-13 0.01 Ag+ 3.18E-14 0.00


PdCl+ 6.30E-15 0.00 Ag(SO4)- 2.15E-15 0.00

Pd+2 2.26E-19 0.00 AgCO3- 5.38E-18 0.00

Total 1.00E-08 100.00 Ag(HS)2- 5.18E-18 0.00

Ag(OH) 2.96E-19 0.00

Ag(S2O3)- 1.98E-21 0.00

Ag(SO3)- 9.45E-24 0.00

Ag(CO3)2-3 5.09E-24 0.00

Ag(OH)2- 4.81E-24 0.00

Ag(S2O3)2-3 1.74E-32 0.00

Total 1.00E-08 100.00



Sn(OH)6-2 1.58E-12 0.02 Sm+3 1.53E-09 15.31 EuSO4+ 1.24E-09 12.39

189 NAGRA NAB 12-52


Total 1.00E-08 100.00 Sm(SO4)+ 1.47E-09 14.70 EuCl+2 7.31E-10 7.31

SmCl+2 1.02E-09 10.19 Eu+3 4.58E-10 4.58

Sm(SO4)2- 2.08E-10 2.08 EuCl2+ 4.06E-10 4.06

Sm(CO3)2- 1.24E-10 1.24 Eu(SO4)2- 1.97E-10 1.96

Sm(OH)+2 5.89E-11 0.59 EuOH+2 3.20E-11 0.32

Sm(HCO3)+2 2.81E-11 0.28 Eu(CO3)2- 7.40E-12 0.07

Sm(OH)2+ 4.97E-12 0.05 Eu(OH)2+ 5.92E-12 0.06

Sm(CO3)3-3 3.98E-14 0.00 Eu(OH)3 1.38E-13 0.00

Sm(OH)3 1.46E-15 0.00 Eu(OH)4- 7.11E-19 0.00

Ca(Sm(OH)3)+2 3.45E-17 0.00 Total 1.00E-08 100.00

Ca2(Sm(OH)4)+3 2.10E-22 0.00

Sm(OH)4- 7.52E-23 0.00

Ca3(Sm(OH)6)+3 9.79E-34 0.00

Total 1.00E-08 100.00

Ho(CO3)+ 4.73E-09 47.26 PbCl2 4.17E-09 41.72 Ra+2 5.90E-09 58.95


Ho+3 1.27E-09 12.72 PbCl3- 2.24E-09 22.37 RaCl+ 1.04E-09 10.37

Ho(SO4)+ 9.70E-10 9.70 Pb+2 3.87E-10 3.87 RaCO3 2.11E-13 0.00



Ho(SO4)2- 8.65E-11 0.87 PbHCO3+ 1.08E-10 1.08

Ho(OH)+2 4.89E-11 0.49 PbOH+ 7.16E-11 0.72

NAGRA NAB 12-52 190


Ho(HCO3)+2 2.74E-11 0.27 Pb(CO3)2-2 6.23E-13 0.01

HoCl2+ 1.83E-11 0.18 Pb(OH)2 2.21E-13 0.00

Ho(OH)2+ 4.13E-12 0.04 Pb(OH)3- 2.92E-17 0.00

Ho(CO3)3-3 3.31E-14 0.00 Pb2OH+3 1.28E-19 0.00

Ho(OH)3 1.22E-15 0.00 Pb3(OH)4+2 1.40E-24 0.00

Ca(Ho(OH)3)+2 2.87E-17 0.00 Pb4(OH)4+4 1.39E-30 0.00

Ca2(Ho(OH)4)+3 1.74E-22 0.00 Pb6(OH)8+4 0.00E+00 0.00

Ho(OH)4- 6.25E-23 0.00 Total 1.00E-08 100.00

Ca3(Ho(OH)6)+3 8.13E-34 0.00

Total 1.00E-08 100.00




Th(OH)4CO3-2 4.82E-13 0.00 PaO(OH)+2 1.68E-14 0.00 UCO3(OH)3- 3.47E-10 3.47

ThOH(CO3)4-5 5.87E-14 0.00 PaO(SO4)3-3 4.71E-20 0.00 U(OH)4 9.35E-11 0.93

ThOH+3 3.79E-14 0.00 PaO(SO4)2- 4.61E-20 0.00 UO2(CO3)3-4 8.80E-11 0.88

Th(SO4)2 3.09E-15 0.00 PaO(SO4)+ 1.27E-20 0.00 UO2+ 7.21E-11 0.72

ThSO4+2 1.01E-15 0.00 Total 1.00E-08 100.00 UO2(CO3)2-2 5.29E-11 0.53

Th(SO4)3-2 3.04E-16 0.00 UO2CO3 1.08E-11 0.11

Th4(OH)12+4 1.03E-16 0.00 U(OH)3+ 2.00E-12 0.02

Th(CO3)5-6 8.88E-17 0.00 SrUO2(CO3)3-2 1.22E-12 0.01

ThCl+3 2.49E-17 0.00 UO2(OH)2 3.83E-13 0.00

191 NAGRA NAB 12-52


Th+4 6.85E-18 0.00 UO2OH+ 3.27E-13 0.00

Th2(OH)3+5 1.97E-21 0.00 UO2SiO(OH)3+ 9.95E-14 0.00

Th2(OH)2+6 2.73E-26 0.00 UO2(OH)3- 4.94E-14 0.00

Ca4Th(OH)8+4 1.29E-31 0.00 UO2SO4 1.42E-14 0.00

Th4(OH)8+8 4.59E-33 0.00 UO2+2 1.09E-14 0.00

Th6(OH)15+9 5.58E-36 0.00 UO2Cl+ 3.57E-15 0.00

Th6(OH)14+10 0.00E+00 0.00 U(OH)2+2 1.50E-15 0.00

Total 1.00E-08 100.00 (UO2)2CO3(OH)3- 1.50E-15 0.00

UO2(SO4)2-2 1.20E-15 0.00

UO2Cl2 7.40E-17 0.00

U(CO3)4-4 8.34E-18 0.00

UO2(SO4)3-4 7.26E-18 0.00

UO2(OH)4-2 9.92E-19 0.00

UO2(CO3)3-5 2.13E-20 0.00

(UO2)2(OH)2+2 1.41E-20 0.00

UOH+3 1.78E-21 0.00

U(CO3)5-6 5.76E-23 0.00

U(SO4)2 1.05E-23 0.00

(UO2)3(OH)5+ 4.78E-24 0.00

(UO2)2OH+3 3.85E-24 0.00

(UO2)3(CO3)6-6 1.76E-24 0.00

USO4+2 1.34E-24 0.00

NAGRA NAB 12-52 192


(UO2)3(OH)7- 1.62E-26 0.00

UCl+3 1.35E-26 0.00

(UO2)3(OH)4+2 4.00E-27 0.00

U+4 3.53E-27 0.00

(UO2)3O(OH)2HCO3+ 1.77E-28 0.00

(UO2)4(OH)7+ 1.15E-30 0.00

Total 1.00E-08 100.00



Np(CO3)4-4 8.52E-14 0.00 PuSO4+ 1.16E-09 11.59 Am+3 6.07E-10 6.07


NpOH+3 4.68E-20 0.00 Pu+3 4.81E-10 4.81 AmCl+2 1.34E-10 1.34

Np(SO4)2 7.79E-23 0.00 Pu(SO4)2- 2.06E-10 2.06 AmOH+2 1.17E-10 1.17

NpSO4+2 5.31E-24 0.00 PuOH+2 1.85E-10 1.85 AmHCO3+2 1.11E-10 1.11

NpCl+3 1.73E-26 0.00 Pu(CO3)2- 4.90E-11 0.49 Am(CO3)2- 6.18E-11 0.62

Np+4 7.54E-27 0.00 Pu(OH)2+ 1.24E-11 0.12 Am(OH)2+ 7.84E-12 0.08

Total 1.00E-08 100.00 Pu(CO3)3-3 1.98E-14 0.00 AmCl2+ 3.10E-12 0.03

Pu(OH)3 9.17E-16 0.00 Am(SO4)2- 2.60E-12 0.03

PuCO3(OH)3- 1.35E-10 1.35 Am(CO3)3-3 2.50E-14 0.00

Pu(OH)4 1.83E-12 0.02 Am(OH)3 5.80E-16 0.00

Pu(OH)3+ 3.11E-13 0.00 Total 1.00E-08 100.00

Pu(OH)2+2 4.64E-18 0.00

193 NAGRA NAB 12-52


Pu(CO3)4-4 1.96E-18 0.00

PuOH+3 2.41E-23 0.00

Pu(CO3)5-6 7.98E-24 0.00

PuSiO(OH)3+3 4.13E-25 0.00

Pu(SO4)2 1.75E-25 0.00

PuSO4+2 1.06E-26 0.00

PuCl+3 6.31E-29 0.00

Pu+4 1.38E-29 0.00

Ca4Pu(OH)8+4 1.30E-36 0.00

PuO2+ 3.49E-23 0.00

PuO2CO3- 1.59E-24 0.00

PuO2OH 6.06E-26 0.00

PuO2(CO3)3-5 1.24E-34 0.00

PuO2CO3 8.72E-39 0.00

PuO2(CO3)2-2 1.46E-39 0.00

PuO2OH+ 4.10E-40 0.00

PuO2(OH)2 0.00E+00 0.00

PuO2SO4 0.00E+00 0.00

PuO2(CO3)3-4 0.00E+00 0.00

PuO2+2 0.00E+00 0.00

PuO2Cl+ 0.00E+00 0.00

PuO2SiO2(OH)2 0.00E+00 0.00

NAGRA NAB 12-52 194


PuO2(SO4)2-2 0.00E+00 0.00

PuO2SiO(OH)3+ 0.00E+00 0.00

PuO2Cl2 0.00E+00 0.00

(PuO2)2(OH)2+2 0.00E+00 0.00

Total 1.00E-08 100.00

CmSiO(OH)3+2 6.34E-09 63.35

CmCO3+ 2.25E-09 22.54

Cm+3 6.07E-10 6.07

CmSO4+ 3.67E-10 3.67

CmCl+2 1.34E-10 1.34

CmOH+2 1.17E-10 1.17

CmHCO3+2 1.11E-10 1.11

Cm(CO3)2- 6.18E-11 0.62

Cm(OH)2+ 7.84E-12 0.08

CmCl2+ 3.10E-12 0.03

Cm(SO4)2- 2.60E-12 0.03

Cm(CO3)3-3 2.50E-14 0.00

Cm(OH)3 5.80E-16 0.00

Total 1.00E-08 100.00

BPW_10000

BeOH+ 7.59E-09 75.93 Co+2 6.28E-09 62.84 Ni+2 6.74E-09 67.40


195 NAGRA NAB 12-52


Be+2 7.63E-11 0.76 CoCl+ 1.13E-09 11.26 NiCl+ 3.91E-10 3.91


Be(OH)3- 4.58E-11 0.46 Co(OH)+ 9.19E-11 0.92 NiOH+ 4.83E-11 0.48

BeSO4 2.17E-11 0.22 CoCO3 5.36E-11 0.54 NiHS+ 6.80E-15 0.00

BeCl+ 5.84E-12 0.06 CoCl2 2.79E-11 0.28 Ni(OH)3- 3.96E-15 0.00

Be(SO4)2-2 1.12E-12 0.01 Co(OH)2 1.78E-12 0.02 Ni2OH+3 9.44E-20 0.00

Be2OH+3 3.20E-16 0.00 CoCl3- 8.36E-14 0.00 Ni(HS)2 1.58E-20 0.00

Be3(OH)3+3 6.44E-17 0.00 Co(CO3)2-2 1.76E-14 0.00 Ni4(OH)4+4 8.77E-30 0.00

Be(OH)4-2 4.39E-17 0.00 CoCl4-2 1.02E-14 0.00 Total 1.00E-08 100.00

Total 1.00E-08 100.00 CoHS+ 9.38E-15 0.00

Co(OH)3- 1.17E-17 0.00

Co2(OH)+3 4.83E-19 0.00

Co(HS)2 6.88E-23 0.00

CoS2O3 3.51E-24 0.00

Co(OH)4-2 3.36E-24 0.00

Co4(OH)4+4 2.89E-32 0.00

Total 1.00E-08 100.00

HSe- 5.81E-09 84.13 Zr(OH)4 1.00E-08 100.00 NbO3- 7.93E-09 79.27

Se4-2 9.07E-10 13.13 Zr4(OH)16 1.41E-15 0.00 Nb(OH)5 2.07E-09 20.73

Se3-2 1.88E-10 2.72 Zr(CO3)4-4 8.47E-16 0.00 Nb(OH)4+ 1.63E-17 0.00

Se2-2 9.77E-13 0.01 Ca2Zr(OH)6+2 1.94E-18 0.00 Total 1.00E-08 100.00

H2Se 4.94E-13 0.01 Zr4(OH)15+ 4.83E-19 0.00

NAGRA NAB 12-52 196


Se-2 1.09E-15 0.00 Zr(OH)6-2 1.94E-19 0.00

Total 6.90E-09 100.00 Ca3Zr(OH)6+4 3.59E-20 0.00

Zr(OH)2+2 1.31E-20 0.00

Zr3(OH)9+3 3.76E-28 0.00

ZrOH+3 2.11E-28 0.00

Zr(SO4)3-2 1.67E-29 0.00

Zr(SO4)2 1.43E-30 0.00

ZrSO4+2 2.46E-32 0.00

Zr+4 1.36E-35 0.00

ZrCl+3 7.64E-36 0.00

ZrCl2+2 7.67E-37 0.00

Zr4(OH)8+8 0.00E+00 0.00

Zr3(OH)4+8 0.00E+00 0.00

Total 1.00E-08 100.00





TcO(OH)+ 7.27E-14 0.00 Pd(OH)3- 2.61E-12 0.03 AgCl 3.29E-10 3.29

TcO+2 9.25E-20 0.00 PdCl2(OH)2-2 4.71E-13 0.00 AgS- 2.45E-12 0.02

Total 1.00E-08 100.00 PdCl2 7.51E-14 0.00 Ag+ 2.01E-12 0.02

PdCl+ 5.38E-16 0.00 Ag(SO4)- 2.94E-13 0.00

197 NAGRA NAB 12-52


Pd+2 8.87E-20 0.00 AgCO3- 1.65E-15 0.00

Total 1.00E-08 100.00 Ag(HS)2- 3.51E-16 0.00

Ag(OH) 9.10E-17 0.00

Ag(S2O3)- 5.65E-20 0.00

Ag(CO3)2-3 9.03E-21 0.00

Ag(OH)2- 7.53E-21 0.00

Ag(SO3)- 1.60E-21 0.00

Ag(S2O3)2-3 2.67E-31 0.00

Total 1.00E-08 100.00




Total 1.00E-08 100.00 Sm(CO3)2- 7.71E-10 7.70 Eu(SO4)2- 2.23E-10 2.23

Sm+3 4.84E-10 4.84 Eu+3 1.32E-10 1.32

Sm(SO4)2- 2.58E-10 2.58 EuCl+2 4.39E-11 0.44

Sm(OH)+2 8.29E-11 0.83 Eu(CO3)2- 4.19E-11 0.42

SmCl+2 6.71E-11 0.67 EuOH+2 4.11E-11 0.41

Sm(OH)2+ 3.26E-11 0.33 Eu(OH)2+ 3.54E-11 0.35

Sm(HCO3)+2 7.85E-12 0.08 EuCl2+ 5.32E-12 0.05

Sm(CO3)3-3 1.43E-12 0.01 Eu(OH)3 4.03E-12 0.04

Sm(OH)3 4.68E-14 0.00 Eu(OH)4- 1.06E-16 0.00

Ca(Sm(OH)3)+2 2.47E-16 0.00 Total 1.00E-08 100.00

NAGRA NAB 12-52 198


Sm(OH)4- 1.22E-20 0.00

Ca2(Sm(OH)4)+3 1.71E-21 0.00

Ca3(Sm(OH)6)+3 4.05E-32 0.00

Total 1.00E-08 100.00

Ho(CO3)+ 5.19E-09 51.87 PbCl+ 2.28E-09 22.84 RaSO4 4.98E-09 49.83

HoSiO(OH)3+2 2.03E-09 20.28 PbCO3 2.12E-09 21.21 Ra+2 4.83E-09 48.31

Ho(CO3)2- 1.73E-09 17.33 Pb+2 1.50E-09 14.98 RaCl+ 1.85E-10 1.85


Ho+3 3.44E-10 3.44 PbOH+ 1.29E-09 12.90 RaOH+ 3.80E-15 0.00

Ho(SO4)2- 9.19E-11 0.92 PbCl2 8.01E-10 8.01 Total 1.00E-08 100.00

Ho(OH)+2 5.89E-11 0.59 PbHCO3+ 3.86E-10 3.86

HoCl+2 5.00E-11 0.50 PbCl3- 1.02E-10 1.02

Ho(OH)2+ 2.32E-11 0.23 Pb(CO3)2-2 5.66E-11 0.57

Ho(HCO3)+2 6.56E-12 0.07 Pb(OH)2 1.94E-11 0.19

Ho(CO3)3-3 1.02E-12 0.01 Pb(OH)3- 1.30E-14 0.00

HoCl2+ 2.25E-13 0.00 Pb2OH+3 9.75E-18 0.00

Ho(OH)3 3.33E-14 0.00 Pb3(OH)4+2 4.16E-20 0.00

Ca(Ho(OH)3)+2 1.76E-16 0.00 Pb4(OH)4+4 1.91E-25 0.00

Ho(OH)4- 8.70E-21 0.00 Pb6(OH)8+4 2.60E-35 0.00

Ca2(Ho(OH)4)+3 1.22E-21 0.00 Total 1.00E-08 100.00

Ca3(Ho(OH)6)+3 2.88E-32 0.00

Total 1.00E-08 100.00

199 NAGRA NAB 12-52



Th(OH)2(CO3)2-2 2.83E-09 28.33 PaO2+ 1.76E-09 17.60 UO2(CO3)3-4 6.56E-10 6.56

Th(OH)4CO3-2 2.53E-12 0.03 PaO2(OH)2- 2.63E-10 2.63 Ca2UO2(CO3)3 5.09E-10 5.09

Th(OH)2+2 1.01E-12 0.01 PaO(OH)+2 1.25E-15 0.00 UCO3(OH)3- 4.94E-10 4.94

ThOH(CO3)4-5 4.54E-13 0.00 PaO(SO4)3-3 7.99E-21 0.00 MgUO2(CO3)3-2 3.56E-10 3.56

Th(CO3)5-6 8.52E-16 0.00 PaO(SO4)2- 3.02E-21 0.00 U(OH)4 1.34E-10 1.34

ThOH+3 3.72E-16 0.00 PaO(SO4)+ 3.84E-22 0.00 UO2(CO3)2-2 6.24E-11 0.62

Th(SO4)2 2.34E-17 0.00 Total 1.00E-08 100.00 SrUO2(CO3)3-2 2.30E-11 0.23

Th(SO4)3-2 5.44E-18 0.00 UO2+ 1.86E-11 0.19

ThSO4+2 3.85E-18 0.00 UO2CO3 2.39E-12 0.02

Th4(OH)12+4 2.31E-19 0.00 U(OH)3+ 5.89E-13 0.01

Th+4 1.58E-20 0.00 UO2(OH)2 4.36E-13 0.00

ThCl+3 1.14E-20 0.00 UO2(OH)3- 2.86E-13 0.00

Th2(OH)3+5 1.10E-24 0.00 UO2OH+ 7.63E-14 0.00

Th2(OH)2+6 3.91E-30 0.00 UO2SiO(OH)3+ 2.40E-14 0.00

Ca4Th(OH)8+4 1.97E-31 0.00 BaUO2(CO3)3-2 2.17E-14 0.00

Th4(OH)8+8 4.87E-38 0.00 (UO2)2CO3(OH)3- 1.93E-15 0.00

Th6(OH)15+9 0.00E+00 0.00 UO2SO4 1.42E-15 0.00

Th6(OH)14+10 0.00E+00 0.00 UO2+2 5.46E-16 0.00

Total 1.00E-08 100.00 UO2(SO4)2-2 2.82E-16 0.00

U(OH)2+2 9.44E-17 0.00

UO2Cl+ 3.90E-17 0.00

NAGRA NAB 12-52 200


UO2(OH)4-2 3.06E-17 0.00

U(CO3)4-4 1.53E-17 0.00

UO2(SO4)3-4 4.83E-18 0.00

UO2(CO3)3-5 1.06E-18 0.00

UO2Cl2 1.84E-19 0.00

Ba2UO2(CO3)3 1.35E-19 0.00

(UO2)2(OH)2+2 8.06E-22 0.00

U(CO3)5-6 7.98E-22 0.00

UOH+3 2.52E-23 0.00

(UO2)3(CO3)6-6 4.92E-24 0.00

(UO2)3(OH)5+ 1.45E-24 0.00

(UO2)3(OH)7- 1.22E-25 0.00

U(SO4)2 1.15E-25 0.00

(UO2)2OH+3 4.93E-26 0.00

USO4+2 7.36E-27 0.00

(UO2)3(OH)4+2 2.60E-28 0.00

U+4 1.17E-29 0.00

(UO2)3O(OH)2HCO3+ 1.05E-29 0.00

UCl+3 8.90E-30 0.00

(UO2)4(OH)7+ 3.98E-31 0.00

Total 1.00E-08 100.00

201 NAGRA NAB 12-52



Np(CO3)4-4 1.09E-13 0.00 PuCO3(OH)3- 2.55E-09 25.50 AmCO3+ 2.20E-09 22.03

Np(OH)2+2 3.97E-15 0.00 PuCO3+ 1.50E-09 14.96 Am(CO3)2- 2.93E-10 2.93


NpOH+3 4.62E-22 0.00 Pu(CO3)2- 1.99E-10 1.99 Am+3 1.46E-10 1.46

Np(SO4)2 5.94E-25 0.00 PuOH+2 1.70E-10 1.70 AmOH+2 1.25E-10 1.25

NpSO4+2 2.04E-26 0.00 Pu(SO4)2- 1.67E-10 1.67 Am(OH)2+ 3.92E-11 0.39

Np+4 1.75E-29 0.00 Pu+3 9.92E-11 0.99 AmHCO3+2 2.37E-11 0.24

NpCl+3 8.00E-30 0.00 Pu(OH)2+ 5.31E-11 0.53 AmCl+2 6.71E-12 0.07

Total 1.00E-08 100.00 PuCl+2 4.16E-11 0.42 Am(SO4)2- 2.46E-12 0.02

Pu(OH)4 3.46E-11 0.35 Am(CO3)3-3 6.86E-13 0.01

Pu(OH)3+ 1.21E-12 0.01 AmCl2+ 3.39E-14 0.00

Pu(CO3)3-3 4.66E-13 0.00 Am(OH)3 1.41E-14 0.00

Pu(OH)3 1.91E-14 0.00 Total 1.00E-08 100.00

Pu(CO3)4-4 4.75E-17 0.00

Pu(OH)2+2 3.87E-18 0.00

Pu(CO3)5-6 1.46E-21 0.00

PuO2+ 1.19E-22 0.00

PuO2CO3- 2.63E-23 0.00

PuOH+3 4.51E-24 0.00

PuO2OH 1.01E-24 0.00

PuSiO(OH)3+3 7.96E-26 0.00

NAGRA NAB 12-52 202


Pu(SO4)2 2.53E-26 0.00

PuSO4+2 7.76E-28 0.00

Pu+4 6.05E-31 0.00

PuCl+3 5.52E-31 0.00

PuO2(CO3)3-5 8.20E-32 0.00

Ca4Pu(OH)8+4 3.79E-35 0.00

PuO2CO3 2.57E-38 0.00

PuO2(CO3)2-2 2.27E-38 0.00

PuO2(CO3)3-4 2.80E-39 0.00

PuO2OH+ 1.27E-39 0.00

PuO2(OH)2 1.15E-39 0.00

PuO2SiO2(OH)2 0.00E+00 0.00

PuO2SO4 0.00E+00 0.00

PuO2+2 0.00E+00 0.00

PuO2(SO4)2-2 0.00E+00 0.00

PuO2SiO(OH)3+ 0.00E+00 0.00

PuO2Cl+ 0.00E+00 0.00

PuO2Cl2 0.00E+00 0.00

(PuO2)2(OH)2+2 0.00E+00 0.00

Total 1.00E-08 100.00

CmSiO(OH)3+2 7.00E-09 70.00

CmCO3+ 2.20E-09 22.03

203 NAGRA NAB 12-52


Cm(CO3)2- 2.93E-10 2.93

CmSO4+ 1.60E-10 1.60

Cm+3 1.46E-10 1.46

CmOH+2 1.25E-10 1.25

Cm(OH)2+ 3.92E-11 0.39

CmHCO3+2 2.37E-11 0.24

CmCl+2 6.71E-12 0.07

Cm(SO4)2- 2.46E-12 0.02

Cm(CO3)3-3 6.86E-13 0.01

CmCl2+ 3.39E-14 0.00

Cm(OH)3 1.41E-14 0.00

Total 1.00E-08 100.00

NAGRA NAB 12-52 204

Tab. 2-13: Speciation for the radionuclides for which source data have been selected in 0.1 M NaClO4 (in the presence of 4 × 10-5 M SiTOT) at the different pH values of the porewaters for Opalinus Clay and 'Brauner Dogger'. The speciation for Tc(IV) and U(VI) is listed in Tab. 2-13a. Species in italics were calculated with supplemental data.


IllitePuy_70

Co+2 9.97E-09 99.72 Ni+2 9.99E-09 99.86 Nb(OH)5 6.32E-09 63.15

Co(OH)+ 2.79E-11 0.28 NiOH+ 1.37E-11 0.14 NbO3- 3.69E-09 36.85

Co(OH)2 9.28E-14 0.00 Ni(OH)3- 2.98E-17 0.00 Nb(OH)4+ 2.89E-16 0.00

Co2(OH)+3 1.88E-19 0.00 Ni2OH+3 3.20E-20 0.00 Total 1.00E-08 100.00

Co(OH)3- 9.40E-20 0.00 Ni4(OH)4+4 2.96E-32 0.00

Co(OH)4-2 3.74E-27 0.00 Total 1.00E-08 100.00

Co4(OH)4+4 1.29E-34 0.00

Total 1.00E-08 100.00

Sn(OH)4 8.87E-09 88.68 EuSiO(OH)3+2 6.78E-09 67.79 Pb+2 8.58E-09 85.81

Sn(OH)5- 1.13E-09 11.31 Eu+3 2.99E-09 29.89 PbOH+ 1.42E-09 14.15

Sn(OH)6-2 9.40E-13 0.01 EuOH+2 1.99E-10 1.99 Pb(OH)2 3.65E-12 0.04

Total 1.00E-08 100.00 Eu(OH)2+ 3.28E-11 0.33 Pb(OH)3- 3.78E-16 0.00

Eu(OH)3 6.42E-13 0.01 Pb2OH+3 4.93E-17 0.00

Eu(OH)4- 2.59E-18 0.00 Pb3(OH)4+2 8.47E-21 0.00

Total 1.00E-08 100.00 Pb4(OH)4+4 1.44E-25 0.00

Pb6(OH)8+4 6.96E-37 0.00

Total 1.00E-08 100.00

205 NAGRA NAB 12-52


Th(OH)4 9.96E-09 99.57 PaO2+ 5.61E-09 56.09 AmSiO(OH)3+2 6.55E-09 65.51

Th(OH)2+2 4.26E-11 0.43 PaO2(OH) 4.37E-09 43.69 Am+3 2.89E-09 28.88

ThOH+3 7.35E-14 0.00 PaO2(OH)2- 2.22E-11 0.22 AmOH+2 5.29E-10 5.29

Th4(OH)12+4 5.15E-16 0.00 PaO(OH)+2 2.09E-14 0.00 Am(OH)2+ 3.17E-11 0.32

Th+4 1.31E-17 0.00 Total 1.00E-08 100.00 Am(OH)3 1.96E-15 0.00

Th2(OH)3+5 4.80E-21 0.00 Total 1.00E-08 100.00

Th2(OH)2+6 5.76E-26 0.00

Th4(OH)8+8 1.14E-32 0.00

Th6(OH)15+9 1.89E-35 0.00

Th6(OH)14+10 2.05E-40 0.00

Total 1.00E-08 100.00

IllitePuy

Co+2 9.96E-09 99.56 Ni+2 9.98E-09 99.78 Nb(OH)5 5.20E-09 51.95

Co(OH)+ 4.42E-11 0.44 NiOH+ 2.17E-11 0.22 NbO3- 4.81E-09 48.05


Co(OH)3- 3.74E-19 0.00 Ni2OH+3 5.06E-20 0.00 Total 1.00E-08 100.00

Co2(OH)+3 2.96E-19 0.00 Ni4(OH)4+4 1.86E-31 0.00

Co(OH)4-2 2.36E-26 0.00 Total 1.00E-08 100.00

Co4(OH)4+4 8.06E-34 0.00

Total 1.00E-08 100.00

NAGRA NAB 12-52 206



Sn(OH)5- 1.68E-09 16.81 Eu+3 2.12E-09 21.17 PbOH+ 2.07E-09 20.70



Eu(OH)3 1.81E-12 0.02 Pb2OH+3 6.66E-17 0.00

Eu(OH)4- 1.16E-17 0.00 Pb3(OH)4+2 4.21E-20 0.00

Total 1.00E-08 100.00 Pb4(OH)4+4 6.60E-25 0.00

Pb6(OH)8+4 1.72E-35 0.00

Total 1.00E-08 100.00

Th(OH)4 9.98E-09 99.83 PaO2(OH) 5.50E-09 55.00 AmSiO(OH)3+2 7.32E-09 73.15

Th(OH)2+2 1.70E-11 0.17 PaO2+ 4.46E-09 44.56 Am+3 2.04E-09 20.37



Th+4 2.08E-18 0.00 Total 1.00E-08 100.00 Am(OH)3 5.51E-15 0.00

Th2(OH)3+5 4.82E-22 0.00 Total 1.00E-08 100.00

Th2(OH)2+6 3.65E-27 0.00

Th4(OH)8+8 2.90E-34 0.00

Th6(OH)15+9 3.04E-37 0.00

Th6(OH)14+10 0.00E+00 0.00

Total 1.00E-08 100.00

207 NAGRA NAB 12-52


IllitePuy_75

Co+2 9.91E-09 99.11 Ni+2 9.96E-09 99.57 NbO3- 6.49E-09 64.85

Co(OH)+ 8.78E-11 0.88 NiOH+ 4.32E-11 0.43 Nb(OH)5 3.52E-09 35.15



Co2(OH)+3 5.86E-19 0.00 Ni4(OH)4+4 2.93E-30 0.00

Co(OH)4-2 3.72E-25 0.00 Total 1.00E-08 100.00

Co4(OH)4+4 1.26E-32 0.00

Total 1.00E-08 100.00


Sn(OH)5- 2.87E-09 28.72 Eu+3 1.18E-09 11.81 PbOH+ 3.42E-09 34.18



Eu(OH)3 8.02E-12 0.08 Pb2OH+3 9.09E-17 0.00

Eu(OH)4- 1.02E-16 0.00 Pb3(OH)4+2 3.78E-19 0.00

Total 1.00E-08 100.00 Pb4(OH)4+4 4.90E-24 0.00

Pb6(OH)8+4 1.38E-33 0.00

Total 1.00E-08 100.00


Th(OH)2+2 4.28E-12 0.04 PaO2+ 2.86E-09 28.55 Am+3 1.13E-09 11.32



NAGRA NAB 12-52 208


Th+4 1.32E-19 0.00 Total 1.00E-08 100.00 Am(OH)3 2.43E-14 0.00

Th2(OH)3+5 1.53E-23 0.00 Total 1.00E-08 100.00

Th2(OH)2+6 5.80E-29 0.00

Th4(OH)8+8 1.16E-36 0.00

Th6(OH)15+9 6.11E-40 0.00

Th6(OH)14+10 0.00E+00 0.00

Total 1.00E-08 100.00

209 NAGRA NAB 12-52

Tab. 2-13a: Speciation for Tc(IV) and U(VI) for which source data have been selected in 0.1 M NaClO4 (in the presence of 4 × 10-5 M SiTOT) at the different pH values of the porewaters for Opalinus Clay and 'Brauner Dogger'. The speciation for the remaining radionuclides is listed in Tab. 2-13.

mol/kgH2O % mol/kgH2O %

IllitePuy_70

TcO(OH)2 1.00E-08 99.98 UO2OH+ 4.56E-09 45.68

TcO(OH)3- 1.64E-12 0.02 UO2(OH)2 4.47E-09 44.78

TcO(OH)+ 4.15E-13 0.00 UO2(OH)3- 4.53E-10 4.54

TcO+2 2.76E-18 0.00 UO2SiO(OH)3+ 3.17E-10 3.18

Total 1.00E-08 100.00 UO2+2 1.70E-10 1.71

(UO2)3(OH)5+ 9.10E-12 0.09

(UO2)2(OH)2+2 2.58E-12 0.03

(UO2)4(OH)7+ 2.57E-14 0.00

(UO2)3(OH)7- 2.02E-14 0.00

(UO2)3(OH)4+2 8.55E-15 0.00

UO2(OH)4-2 6.69E-15 0.00

(UO2)2OH+3 7.39E-16 0.00

Total 9.98E-09 100.00

IllitePuy

TcO(OH)2 1.00E-08 99.97 UO2(OH)2 5.35E-09 53.59

TcO(OH)3- 2.60E-12 0.03 UO2OH+ 3.44E-09 34.48

TcO(OH)+ 2.62E-13 0.00 UO2(OH)3- 8.59E-10 8.60

TcO+2 1.10E-18 0.00 UO2SiO(OH)3+ 2.39E-10 2.40

NAGRA NAB 12-52 210


Total 1.00E-08 100.00 UO2+2 8.12E-11 0.81

(UO2)3(OH)5+ 9.84E-12 0.10

(UO2)2(OH)2+2 1.47E-12 0.01

(UO2)3(OH)7- 5.50E-14 0.00

(UO2)4(OH)7+ 3.32E-14 0.00

UO2(OH)4-2 2.01E-14 0.00

(UO2)3(OH)4+2 5.83E-15 0.00

(UO2)2OH+3 2.66E-16 0.00

Total 9.98E-09 100.00

IllitePuy_75

TcO(OH)2 1.00E-08 99.95 UO2(OH)2 5.98E-09 59.87

TcO(OH)3- 5.19E-12 0.05 UO2OH+ 1.93E-09 19.31

TcO(OH)+ 1.31E-13 0.00 UO2(OH)3- 1.92E-09 19.18

TcO+2 2.76E-19 0.00 UO2SiO(OH)3+ 1.34E-10 1.34

Total 1.00E-08 100.00 UO2+2 2.28E-11 0.23

(UO2)3(OH)5+ 6.89E-12 0.07

(UO2)2(OH)2+2 4.62E-13 0.00

(UO2)3(OH)7- 1.53E-13 0.00

UO2(OH)4-2 8.95E-14 0.00

(UO2)4(OH)7+ 2.60E-14 0.00

(UO2)3(OH)4+2 2.05E-15 0.00

211 NAGRA NAB 12-52


(UO2)2OH+3 4.18E-17 0.00

Total 9.99E-09 100.00

NAGRA NAB 12-52 212

Tab. 2-14: Speciation for the radionuclides for which source data have been selected in 0.1 M NaClO4 (in the presence of 4 × 10-5 M SiTOT) at the different pH values of porewaters for the Effingen Member. The speciation for Tc(IV) and U(VI) is listed in Tab. 2-14a. Species in italics were calculated with supplemental data.


IlliteEFF_731

Co+2 9.94E-09 99.43 Ni+2 9.97E-09 99.72 NbO3- 5.44E-09 54.37




Co2(OH)+3 3.81E-19 0.00 Ni4(OH)4+4 5.12E-31 0.00

Co(OH)4-2 6.48E-26 0.00 Total 1.00E-08 100.00

Co4(OH)4+4 2.21E-33 0.00

Total 1.00E-08 100.00


Sn(OH)5- 2.07E-09 20.65 Eu+3 1.72E-09 17.23 PbOH+ 2.52E-09 25.16



Eu(OH)3 3.15E-12 0.03 Pb2OH+3 7.63E-17 0.00

Eu(OH)4- 2.59E-17 0.00 Pb3(OH)4+2 9.72E-20 0.00

Total 1.00E-08 100.00 Pb4(OH)4+4 1.44E-24 0.00

Pb6(OH)8+4 9.16E-35 0.00

Total 1.00E-08 100.00

213 NAGRA NAB 12-52



Th(OH)2+2 1.03E-11 0.10 PaO2+ 3.84E-09 38.36 Am+3 1.66E-09 16.55



Th+4 7.57E-19 0.00 Total 1.00E-08 100.00 Am(OH)3 9.56E-15 0.00

Th2(OH)3+5 1.36E-22 0.00 Total 1.00E-08 100.00

Th2(OH)2+6 8.00E-28 0.00

Th4(OH)8+8 3.83E-35 0.00

Th6(OH)15+9 3.12E-38 0.00

Th6(OH)14+10 0.00E+00 0.00

Total 1.00E-08 100.00

IlliteEFF_725

Co+2 9.95E-09 99.50 Ni+2 9.98E-09 99.76 NbO3- 5.09E-09 50.92




Co2(OH)+3 3.32E-19 0.00 Ni4(OH)4+4 2.95E-31 0.00

Co(OH)4-2 3.73E-26 0.00 Total 1.00E-08 100.00

Co4(OH)4+4 1.28E-33 0.00

Total 1.00E-08 100.00

NAGRA NAB 12-52 214



Sn(OH)5- 1.85E-09 18.48 Eu+3 1.93E-09 19.30 PbOH+ 2.27E-09 22.65



Eu(OH)3 2.33E-12 0.02 Pb2OH+3 7.10E-17 0.00

Eu(OH)4- 1.67E-17 0.00 Pb3(OH)4+2 6.18E-20 0.00

Total 1.00E-08 100.00 Pb4(OH)4+4 9.45E-25 0.00

Pb6(OH)8+4 3.70E-35 0.00

Total 1.00E-08 100.00


Th(OH)2+2 1.35E-11 0.14 PaO2+ 4.17E-09 41.71 Am+3 1.86E-09 18.56



Th+4 1.31E-18 0.00 Total 1.00E-08 100.00 Am(OH)3 7.09E-15 0.00

Th2(OH)3+5 2.71E-22 0.00 Total 1.00E-08 100.00

Th2(OH)2+6 1.83E-27 0.00

Th4(OH)8+8 1.16E-34 0.00

Th6(OH)15+9 1.08E-37 0.00

Th6(OH)14+10 0.00E+00 0.00

Total 1.00E-08 100.00

215 NAGRA NAB 12-52


IlliteEFF_709

Co+2 9.97E-09 99.66 Ni+2 9.98E-09 99.83 Nb(OH)5 5.82E-09 58.21

Co(OH)+ 3.43E-11 0.34 NiOH+ 1.69E-11 0.17 NbO3- 4.18E-09 41.79



Co(OH)3- 1.75E-19 0.00 Ni4(OH)4+4 6.78E-32 0.00

Co(OH)4-2 8.56E-27 0.00 Total 1.00E-08 100.00

Co4(OH)4+4 2.94E-34 0.00

Total 1.00E-08 100.00


Sn(OH)5- 1.36E-09 13.56 Eu+3 2.57E-09 25.72 PbOH+ 1.69E-09 16.86



Eu(OH)3 1.03E-12 0.01 Pb2OH+3 5.68E-17 0.00

Eu(OH)4- 5.10E-18 0.00 Pb3(OH)4+2 1.76E-20 0.00

Total 1.00E-08 100.00 Pb4(OH)4+4 2.90E-25 0.00

Pb6(OH)8+4 3.01E-36 0.00

Total 1.00E-08 100.00


Th(OH)2+2 2.82E-11 0.28 PaO2(OH) 4.88E-09 48.78 Am+3 2.48E-09 24.80



NAGRA NAB 12-52 216


Th+4 5.73E-18 0.00 Total 1.00E-08 100.00 Am(OH)3 3.14E-15 0.00

Th2(OH)3+5 1.71E-21 0.00 Total 1.00E-08 100.00

Th2(OH)2+6 1.67E-26 0.00

Th4(OH)8+8 2.19E-33 0.00

Th6(OH)15+9 2.95E-36 0.00

Th6(OH)14+10 0.00E+00 0.00

Total 1.00E-08 100.00

IlliteEFF_68

Co+2 9.98E-09 99.82 Ni+2 9.99E-09 99.91 Nb(OH)5 7.31E-09 73.09

Co(OH)+ 1.76E-11 0.18 NiOH+ 8.65E-12 0.09 NbO3- 2.69E-09 26.91



Co(OH)3- 2.36E-20 0.00 Ni4(OH)4+4 4.71E-33 0.00

Co(OH)4-2 5.93E-28 0.00 Total 1.00E-08 100.00

Co4(OH)4+4 2.05E-35 0.00

Total 1.00E-08 100.00


Sn(OH)5- 7.45E-10 7.45 Eu+3 4.03E-09 40.34 PbOH+ 9.42E-10 9.42



Eu(OH)3 2.18E-13 0.00 Pb2OH+3 3.46E-17 0.00

Eu(OH)4- 5.54E-19 0.00 Pb3(OH)4+2 1.58E-21 0.00

217 NAGRA NAB 12-52


Total 1.00E-08 100.00 Pb4(OH)4+4 2.83E-26 0.00

Pb6(OH)8+4 2.42E-38 0.00

Total 1.00E-08 100.00


Th(OH)2+2 1.06E-10 1.06 PaO2(OH) 3.29E-09 32.91 Am+3 3.92E-09 39.18



Th+4 8.22E-17 0.00 Total 1.00E-08 100.00 Am(OH)3 6.68E-16 0.00

Th2(OH)3+5 4.73E-20 0.00 Total 1.00E-08 100.00

Th2(OH)2+6 9.01E-25 0.00

Th4(OH)8+8 4.43E-31 0.00

Th6(OH)15+9 1.15E-33 0.00

Th6(OH)14+10 1.97E-38 0.00

Total 1.00E-08 100.00

NAGRA NAB 12-52 218

Tab. 2-14a: Speciation for Tc(IV) and U(VI) for which source data have been selected in 0.1 M NaClO4 (in the presence of 4 × 10-5 M SiTOT) at the different pH values of porewaters for the Effingen Member. The speciation for the remaining radionuclides is listed in Tab. 2-14.


IlliteEFF_731

TcO(OH)2 1.00E-08 99.96 UO2(OH)2 5.70E-09 57.07

TcO(OH)3- 3.35E-12 0.03 UO2OH+ 2.85E-09 28.52

TcO(OH)+ 2.03E-13 0.00 UO2(OH)3- 1.18E-09 11.80

TcO+2 6.62E-19 0.00 UO2SiO(OH)3+ 1.98E-10 1.98

Total 1.00E-08 100.00 UO2+2 5.21E-11 0.52

(UO2)3(OH)5+ 9.23E-12 0.09

(UO2)2(OH)2+2 1.01E-12 0.01

(UO2)3(OH)7- 8.56E-14 0.00

UO2(OH)4-2 3.56E-14 0.00

(UO2)4(OH)7+ 3.32E-14 0.00

(UO2)3(OH)4+2 4.25E-15 0.00

(UO2)2OH+3 1.41E-16 0.00

Total 9.98E-09 100.00

IlliteEFF_725

TcO(OH)2 1.00E-08 99.97 UO2(OH)2 5.52E-09 55.33

TcO(OH)3- 2.92E-12 0.03 UO2OH+ 3.17E-09 31.73

TcO(OH)+ 2.34E-13 0.00 UO2(OH)3- 9.95E-10 9.97

TcO+2 8.73E-19 0.00 UO2SiO(OH)3+ 2.20E-10 2.21

Total 1.00E-08 100.00 UO2+2 6.66E-11 0.67

219 NAGRA NAB 12-52


(UO2)3(OH)5+ 9.65E-12 0.10

(UO2)2(OH)2+2 1.25E-12 0.01

(UO2)3(OH)7- 6.79E-14 0.00

(UO2)4(OH)7+ 3.36E-14 0.00

UO2(OH)4-2 2.61E-14 0.00

(UO2)3(OH)4+2 5.10E-15 0.00

(UO2)2OH+3 2.01E-16 0.00

Total 9.98E-09 100.00

IlliteEFF_709

TcO(OH)2 1.00E-08 99.98 UO2(OH)2 4.89E-09 49.05

TcO(OH)3- 2.02E-12 0.02 UO2OH+ 4.06E-09 40.66

TcO(OH)+ 3.38E-13 0.00 UO2(OH)3- 6.10E-10 6.11

TcO+2 1.83E-18 0.00 UO2SiO(OH)3+ 2.82E-10 2.83

Total 1.00E-08 100.00 UO2+2 1.23E-10 1.24

(UO2)3(OH)5+ 9.72E-12 0.10

(UO2)2(OH)2+2 2.05E-12 0.02

(UO2)3(OH)7- 3.27E-14 0.00

(UO2)4(OH)7+ 3.00E-14 0.00

UO2(OH)4-2 1.11E-14 0.00

(UO2)3(OH)4+2 7.42E-15 0.00

(UO2)2OH+3 4.76E-16 0.00

Total 9.98E-09 100.00

NAGRA NAB 12-52 220


IlliteEFF_68

TcO(OH)2 1.00E-08 99.98 UO2OH+ 5.58E-09 55.90

TcO(OH)3- 1.04E-12 0.01 UO2(OH)2 3.45E-09 34.58

TcO(OH)+ 6.58E-13 0.01 UO2SiO(OH)3+ 3.89E-10 3.89

TcO+2 6.94E-18 0.00 UO2+2 3.31E-10 3.31

Total 1.00E-08 100.00 UO2(OH)3- 2.21E-10 2.21

(UO2)3(OH)5+ 6.65E-12 0.07

(UO2)2(OH)2+2 3.87E-12 0.04

(UO2)4(OH)7+ 1.45E-14 0.00

(UO2)3(OH)4+2 9.90E-15 0.00

(UO2)3(OH)7- 5.89E-15 0.00

UO2(OH)4-2 2.06E-15 0.00

(UO2)2OH+3 1.76E-15 0.00

Total 9.98E-09 100.00

221 NAGRA NAB 12-52

Tab. 2-15: Speciation for the radionuclides for which source data have been selected in 0.1 M NaClO4 (in the presence of 4 × 10-5 M SiTOT) at the different pH values of pore-waters for the Helvetic marls. The speciation for Tc(IV) and U(VI) is listed in Tab. 2-15a. Species in italics were calculated with supplemental data.


IlliteMARL_747

Co+2 9.92E-09 99.17 Ni+2 9.96E-09 99.60 NbO3- 6.33E-09 63.26




Co2(OH)+3 5.48E-19 0.00 Ni4(OH)4+4 2.22E-30 0.00

Co(OH)4-2 2.82E-25 0.00 Total 1.00E-08 100.00

Co4(OH)4+4 9.54E-33 0.00

Total 1.00E-08 100.00


Sn(OH)5- 2.73E-09 27.33 Eu+3 1.26E-09 12.55 PbOH+ 3.27E-09 32.66



Eu(OH)3 6.93E-12 0.07 Pb2OH+3 8.89E-17 0.00

Eu(OH)4- 8.25E-17 0.00 Pb3(OH)4+2 3.07E-19 0.00

Total 1.00E-08 100.00 Pb4(OH)4+4 4.08E-24 0.00

Pb6(OH)8+4 9.16E-34 0.00

Total 1.00E-08 100.00

NAGRA NAB 12-52 222



Th(OH)2+2 4.91E-12 0.05 PaO2+ 3.00E-09 30.00 Am+3 1.20E-09 12.04



Th+4 1.73E-19 0.00 Total 1.00E-08 100.00 Am(OH)3 2.10E-14 0.00

Th2(OH)3+5 2.16E-23 0.00 Total 1.00E-08 100.00

Th2(OH)2+6 8.78E-29 0.00

Th4(OH)8+8 2.02E-36 0.00

Th6(OH)15+9 1.14E-39 0.00

Th6(OH)14+10 0.00E+00 0.00

Total 1.00E-08 100.00

IlliteMARL_746

Co+2 9.92E-09 99.19 Ni+2 9.96E-09 99.61 NbO3- 6.27E-09 62.73




Co2(OH)+3 5.35E-19 0.00 Ni4(OH)4+4 2.03E-30 0.00

Co(OH)4-2 2.57E-25 0.00 Total 1.00E-08 100.00

Co4(OH)4+4 8.71E-33 0.00

Total 1.00E-08 100.00

223 NAGRA NAB 12-52



Sn(OH)5- 2.69E-09 26.87 Eu+3 1.28E-09 12.81 PbOH+ 3.22E-09 32.16



Eu(OH)3 6.60E-12 0.07 Pb2OH+3 8.82E-17 0.00

Eu(OH)4- 7.67E-17 0.00 Pb3(OH)4+2 2.87E-19 0.00

Total 1.00E-08 100.00 Pb4(OH)4+4 3.84E-24 0.00

Pb6(OH)8+4 7.97E-34 0.00

Total 1.00E-08 100.00


Th(OH)2+2 5.14E-12 0.05 PaO2+ 3.05E-09 30.50 Am+3 1.23E-09 12.29



Th+4 1.90E-19 0.00 Total 1.00E-08 100.00 Am(OH)3 2.00E-14 0.00

Th2(OH)3+5 2.42E-23 0.00 Total 1.00E-08 100.00

Th2(OH)2+6 1.01E-28 0.00

Th4(OH)8+8 2.42E-36 0.00

Th6(OH)15+9 1.40E-39 0.00

Th6(OH)14+10 0.00E+00 0.00

Total 1.00E-08 100.00

NAGRA NAB 12-52 224


IlliteMARL_701

Co+2 9.97E-09 99.71 Ni+2 9.99E-09 99.86 Nb(OH)5 6.26E-09 62.61

Co(OH)+ 2.86E-11 0.29 NiOH+ 1.40E-11 0.14 NbO3- 3.74E-09 37.39



Co(OH)3- 1.01E-19 0.00 Ni4(OH)4+4 3.25E-32 0.00

Co(OH)4-2 4.10E-27 0.00 Total 1.00E-08 100.00

Co4(OH)4+4 1.41E-34 0.00

Total 1.00E-08 100.00


Sn(OH)5- 1.15E-09 11.54 Eu+3 2.94E-09 29.40 PbOH+ 1.44E-09 14.43



Eu(OH)3 6.76E-13 0.01 Pb2OH+3 5.01E-17 0.00

Eu(OH)4- 2.79E-18 0.00 Pb3(OH)4+2 9.20E-21 0.00

Total 1.00E-08 100.00 Pb4(OH)4+4 1.56E-25 0.00

Pb6(OH)8+4 8.21E-37 0.00

Total 1.00E-08 100.00


Th(OH)2+2 4.07E-11 0.41 PaO2(OH) 4.43E-09 44.25 Am+3 2.84E-09 28.41



225 NAGRA NAB 12-52


Th+4 1.20E-17 0.00 Total 1.00E-08 100.00 Am(OH)3 2.07E-15 0.00

Th2(OH)3+5 4.28E-21 0.00 Total 1.00E-08 100.00

Th2(OH)2+6 5.02E-26 0.00

Th4(OH)8+8 9.51E-33 0.00

Th6(OH)15+9 1.54E-35 0.00

Th6(OH)14+10 1.63E-40 0.00

Total 1.00E-08 100.00

IlliteMARL_795

Co+2 9.75E-09 97.49 Ni+2 9.88E-09 98.79 NbO3- 8.39E-09 83.87




Co2(OH)+3 1.60E-18 0.00 Ni4(OH)4+4 1.79E-28 0.00

Co(OH)4-2 2.31E-23 0.00 Total 1.00E-08 100.00

Co4(OH)4+4 7.41E-31 0.00

Total 1.00E-08 100.00

Sn(OH)5- 5.30E-09 52.99 EuSiO(OH)3+2 8.84E-09 88.38 PbOH+ 5.87E-09 58.71

Sn(OH)4 4.66E-09 46.62 Eu+3 4.44E-10 4.44 Pb+2 3.99E-09 39.94

Sn(OH)6-2 3.93E-11 0.39 Eu(OH)2+ 3.87E-10 3.87 Pb(OH)2 1.35E-10 1.35

Total 1.00E-08 100.00 EuOH+2 2.63E-10 2.63 Pb(OH)3- 1.25E-13 0.00

Eu(OH)3 6.75E-11 0.67 Pb2OH+3 9.52E-17 0.00

Eu(OH)4- 2.43E-15 0.00 Pb3(OH)4+2 5.39E-18 0.00

NAGRA NAB 12-52 226


Total 1.00E-08 100.00 Pb4(OH)4+4 4.26E-23 0.00

Pb6(OH)8+4 2.82E-31 0.00

Total 1.00E-08 100.00


Th(OH)2+2 5.39E-13 0.01 PaO2+ 1.21E-09 12.11 AmOH+2 6.98E-10 6.98

ThOH+3 1.04E-16 0.00 PaO2(OH)2- 3.81E-10 3.81 Am+3 4.27E-10 4.27


Th+4 2.09E-21 0.00 Total 1.00E-08 100.00 Am(OH)3 2.05E-13 0.00

Th2(OH)3+5 8.60E-26 0.00 Total 1.00E-08 100.00

Th2(OH)2+6 1.16E-31 0.00

Th4(OH)8+8 2.92E-40 0.00

Th6(OH)15+9 0.00E+00 0.00

Th6(OH)14+10 0.00E+00 0.00

Total 1.00E-08 100.00

IlliteMARL_716

Co+2 9.96E-09 99.59 Ni+2 9.98E-09 99.80 Nb(OH)5 5.43E-09 54.25

Co(OH)+ 4.03E-11 0.40 NiOH+ 1.98E-11 0.20 NbO3- 4.58E-09 45.75



Co2(OH)+3 2.70E-19 0.00 Ni4(OH)4+4 1.29E-31 0.00

Co(OH)4-2 1.63E-26 0.00 Total 1.00E-08 100.00

227 NAGRA NAB 12-52


Co4(OH)4+4 5.59E-34 0.00

Total 1.00E-08 100.00


Sn(OH)5- 1.56E-09 15.56 Eu+3 2.28E-09 22.75 PbOH+ 1.92E-09 19.24



Eu(OH)3 1.48E-12 0.01 Pb2OH+3 6.30E-17 0.00

Eu(OH)4- 8.60E-18 0.00 Pb3(OH)4+2 3.08E-20 0.00

Total 1.00E-08 100.00 Pb4(OH)4+4 4.91E-25 0.00

Pb6(OH)8+4 9.17E-36 0.00

Total 1.00E-08 100.00


Th(OH)2+2 2.04E-11 0.20 PaO2+ 4.69E-09 46.86 Am+3 2.19E-09 21.91



Th+4 3.01E-18 0.00 Total 1.00E-08 100.00 Am(OH)3 4.49E-15 0.00

Th2(OH)3+5 7.63E-22 0.00 Total 1.00E-08 100.00

Th2(OH)2+6 6.34E-27 0.00

Th4(OH)8+8 6.05E-34 0.00

Th6(OH)15+9 6.95E-37 0.00

Th6(OH)14+10 0.00E+00 0.00

Total 1.00E-08 100.00

NAGRA NAB 12-52 228

Tab. 2-15a: Speciation for U(VI) for which source data have been selected in 0.1 M NaClO4 (in the presence of 4 × 10-5 M SiTOT) at the different pH values of pore-waters for the Helvetic marls. The speciation for the remaining radionuclides is listed in Tab. 2-15.


IlliteMARL_747 IlliteMARL_746 IlliteMARL_701

UO2(OH)2 5.96E-09 59.73 UO2(OH)2 5.96E-09 59.66 UO2(OH)2 4.52E-09 45.28

UO2OH+ 2.06E-09 20.64 UO2OH+ 2.11E-09 21.09 UO2OH+ 4.50E-09 45.12

UO2(OH)3- 1.78E-09 17.86 UO2(OH)3- 1.74E-09 17.43 UO2(OH)3- 4.68E-10 4.69

UO2SiO(OH)3+ 1.43E-10 1.43 UO2SiO(OH)3+ 1.46E-10 1.46 UO2SiO(OH)3+ 3.13E-10 3.14

UO2+2 2.61E-11 0.26 UO2+2 2.73E-11 0.27 UO2+2 1.65E-10 1.65

(UO2)3(OH)5+ 7.33E-12 0.07 (UO2)3(OH)5+ 7.47E-12 0.07 (UO2)3(OH)5+ 9.19E-12 0.09

(UO2)2(OH)2+2 5.28E-13 0.01 (UO2)2(OH)2+2 5.51E-13 0.01 (UO2)2(OH)2+2 2.52E-12 0.03

(UO2)3(OH)7- 1.42E-13 0.00 (UO2)3(OH)7- 1.38E-13 0.00 (UO2)4(OH)7+ 2.62E-14 0.00

UO2(OH)4-2 7.78E-14 0.00 UO2(OH)4-2 7.42E-14 0.00 (UO2)3(OH)7- 2.14E-14 0.00

(UO2)4(OH)7+ 2.76E-14 0.00 (UO2)4(OH)7+ 2.81E-14 0.00 (UO2)3(OH)4+2 8.44E-15 0.00

(UO2)3(OH)4+2 2.33E-15 0.00 (UO2)3(OH)4+2 2.43E-15 0.00 UO2(OH)4-2 7.09E-15 0.00

(UO2)2OH+3 5.12E-17 0.00 (UO2)2OH+3 5.47E-17 0.00 (UO2)2OH+3 7.05E-16 0.00

Total 9.99E-09 100.00 Total 9.98E-09 100.00 Total 9.98E-09 100.00

IlliteMARL_795 IlliteMARL_716

UO2(OH)2 4.93E-09 49.36 UO2(OH)2 5.19E-09 52.04

UO2(OH)3- 4.46E-09 44.56 UO2OH+ 3.66E-09 36.72

UO2OH+ 5.65E-10 5.65 UO2(OH)3- 7.60E-10 7.62

UO2SiO(OH)3+ 3.87E-11 0.39 UO2SiO(OH)3+ 2.55E-10 2.55

UO2+2 2.37E-12 0.02 UO2+2 9.48E-11 0.95

229 NAGRA NAB 12-52


(UO2)3(OH)5+ 1.38E-12 0.01 (UO2)3(OH)5+ 9.88E-12 0.10

UO2(OH)4-2 5.87E-13 0.01 (UO2)2(OH)2+2 1.67E-12 0.02

(UO2)3(OH)7- 2.43E-13 0.00 (UO2)3(OH)7- 4.59E-14 0.00

(UO2)2(OH)2+2 3.96E-14 0.00 (UO2)4(OH)7+ 3.24E-14 0.00

(UO2)4(OH)7+ 4.28E-15 0.00 UO2(OH)4-2 1.63E-14 0.00

(UO2)3(OH)4+2 1.45E-16 0.00 (UO2)3(OH)4+2 6.42E-15 0.00

(UO2)2OH+3 1.27E-18 0.00 (UO2)2OH+3 3.30E-16 0.00

Total 1.00E-08 100.00 Total 9.98E-09 100.00

NAGRA NAB 12-52 230

Tab. 2-16: Speciation for the radionuclides for which source data have been selected in 0.1 M NaClO4 (in the presence of 4 × 10-5 M SiTOT) at the different pH values of porewaters for MX-80 bentonite. The speciation for Tc(IV) and U(VI) is listed in Tab. 2-16a. Species in italics were calculated with supplemental data.


montBENT_707

Co+2 9.97E-09 99.67 Ni+2 9.98E-09 99.84 Nb(OH)5 5.93E-09 59.33

Co(OH)+ 3.28E-11 0.33 NiOH+ 1.61E-11 0.16 NbO3- 4.07E-09 40.67



Co(OH)3- 1.52E-19 0.00 Ni4(OH)4+4 5.64E-32 0.00

Co(OH)4-2 7.12E-27 0.00 Total 1.00E-08 100.00

Co4(OH)4+4 2.45E-34 0.00

Total 1.00E-08 100.00


Sn(OH)5- 1.30E-09 13.03 Eu+3 2.66E-09 26.61 PbOH+ 1.62E-09 16.22



Eu(OH)3 9.27E-13 0.01 Pb2OH+3 5.51E-17 0.00

Eu(OH)4- 4.39E-18 0.00 Pb3(OH)4+2 1.50E-20 0.00

Total 1.00E-08 100.00 Pb4(OH)4+4 2.49E-25 0.00

Pb6(OH)8+4 2.18E-36 0.00

Total 1.00E-08 100.00

231 NAGRA NAB 12-52



Th(OH)2+2 3.09E-11 0.31 PaO2(OH) 4.77E-09 47.65 Am+3 2.57E-09 25.68



Th+4 6.89E-18 0.00 Total 1.00E-08 100.00 Am(OH)3 2.83E-15 0.00

Th2(OH)3+5 2.15E-21 0.00 Total 1.00E-08 100.00

Th2(OH)2+6 2.19E-26 0.00

Th4(OH)8+8 3.16E-33 0.00

Th6(OH)15+9 4.46E-36 0.00

Th6(OH)14+10 0.00E+00 0.00

Total 1.00E-08 100.00

montBENT_727

Co+2 9.95E-09 99.48 Ni+2 9.98E-09 99.75 NbO3- 5.21E-09 52.07




Co2(OH)+3 3.48E-19 0.00 Ni4(OH)4+4 3.55E-31 0.00

Co(OH)4-2 4.49E-26 0.00 Total 1.00E-08 100.00

Co4(OH)4+4 1.53E-33 0.00

Total 1.00E-08 100.00

NAGRA NAB 12-52 232



Sn(OH)5- 1.92E-09 19.18 Eu+3 1.86E-09 18.59 PbOH+ 2.35E-09 23.47



Eu(OH)3 2.58E-12 0.03 Pb2OH+3 7.28E-17 0.00

Eu(OH)4- 1.94E-17 0.00 Pb3(OH)4+2 7.20E-20 0.00

Total 1.00E-08 100.00 Pb4(OH)4+4 1.09E-24 0.00

Pb6(OH)8+4 5.02E-35 0.00

Total 1.00E-08 100.00


Th(OH)2+2 1.23E-11 0.12 PaO2+ 4.06E-09 40.59 Am+3 1.79E-09 17.87



Th+4 1.09E-18 0.00 Total 1.00E-08 100.00 Am(OH)3 7.83E-15 0.00

Th2(OH)3+5 2.16E-22 0.00 Total 1.00E-08 100.00

Th2(OH)2+6 1.39E-27 0.00

Th4(OH)8+8 8.00E-35 0.00

Th6(OH)15+9 7.14E-38 0.00

Th6(OH)14+10 0.00E+00 0.00

Total 1.00E-08 100.00

233 NAGRA NAB 12-52


montBENT_728

Co+2 9.95E-09 99.47 Ni+2 9.97E-09 99.74 NbO3- 5.27E-09 52.65




Co2(OH)+3 3.56E-19 0.00 Ni4(OH)4+4 3.89E-31 0.00

Co(OH)4-2 4.92E-26 0.00 Total 1.00E-08 100.00

Co4(OH)4+4 1.68E-33 0.00

Total 1.00E-08 100.00


Sn(OH)5- 1.95E-09 19.54 Eu+3 1.82E-09 18.24 PbOH+ 2.39E-09 23.88



Eu(OH)3 2.71E-12 0.03 Pb2OH+3 7.37E-17 0.00

Eu(OH)4- 2.08E-17 0.00 Pb3(OH)4+2 7.76E-20 0.00

Total 1.00E-08 100.00 Pb4(OH)4+4 1.17E-24 0.00

Pb6(OH)8+4 5.84E-35 0.00

Total 1.00E-08 100.00


Th(OH)2+2 1.18E-11 0.12 PaO2+ 4.00E-09 40.03 Am+3 1.75E-09 17.53



NAGRA NAB 12-52 234


Th+4 9.97E-19 0.00 Total 1.00E-08 100.00 Am(OH)3 8.24E-15 0.00

Th2(OH)3+5 1.92E-22 0.00 Total 1.00E-08 100.00

Th2(OH)2+6 1.21E-27 0.00

Th4(OH)8+8 6.65E-35 0.00

Th6(OH)15+9 5.81E-38 0.00

Th6(OH)14+10 0.00E+00 0.00

Total 1.00E-08 100.00

montBENT_708

Co+2 9.97E-09 99.66 Ni+2 9.98E-09 99.84 Nb(OH)5 5.88E-09 58.77

Co(OH)+ 3.36E-11 0.34 NiOH+ 1.65E-11 0.16 NbO3- 4.12E-09 41.23



Co(OH)3- 1.63E-19 0.00 Ni4(OH)4+4 6.18E-32 0.00

Co(OH)4-2 7.81E-27 0.00 Total 1.00E-08 100.00

Co4(OH)4+4 2.68E-34 0.00

Total 1.00E-08 100.00


Sn(OH)5- 1.33E-09 13.29 Eu+3 2.62E-09 26.16 PbOH+ 1.65E-09 16.54



Eu(OH)3 9.76E-13 0.01 Pb2OH+3 5.60E-17 0.00

Eu(OH)4- 4.73E-18 0.00 Pb3(OH)4+2 1.63E-20 0.00

235 NAGRA NAB 12-52


Total 1.00E-08 100.00 Pb4(OH)4+4 2.69E-25 0.00

Pb6(OH)8+4 2.56E-36 0.00

Total 1.00E-08 100.00


Th(OH)2+2 2.95E-11 0.30 PaO2(OH) 4.82E-09 48.21 Am+3 2.52E-09 25.24



Th+4 6.28E-18 0.00 Total 1.00E-08 100.00 Am(OH)3 2.98E-15 0.00

Th2(OH)3+5 1.91E-21 0.00 Total 1.00E-08 100.00

Th2(OH)2+6 1.91E-26 0.00

Th4(OH)8+8 2.63E-33 0.00

Th6(OH)15+9 3.63E-36 0.00

Th6(OH)14+10 0.00E+00 0.00

Total 1.00E-08 100.00

montBENT_710

Co+2 9.97E-09 99.65 Ni+2 9.98E-09 99.83 Nb(OH)5 5.77E-09 57.65

Co(OH)+ 3.51E-11 0.35 NiOH+ 1.72E-11 0.17 NbO3- 4.24E-09 42.35



Co(OH)3- 1.87E-19 0.00 Ni4(OH)4+4 7.43E-32 0.00

Co(OH)4-2 9.39E-27 0.00 Total 1.00E-08 100.00

NAGRA NAB 12-52 236


Co4(OH)4+4 3.22E-34 0.00

Total 1.00E-08 100.00


Sn(OH)5- 1.38E-09 13.83 Eu+3 2.53E-09 25.28 PbOH+ 1.72E-09 17.18



Eu(OH)3 1.08E-12 0.01 Pb2OH+3 5.77E-17 0.00

Eu(OH)4- 5.50E-18 0.00 Pb3(OH)4+2 1.91E-20 0.00

Total 1.00E-08 100.00 Pb4(OH)4+4 3.13E-25 0.00

Pb6(OH)8+4 3.54E-36 0.00

Total 1.00E-08 100.00


Th(OH)2+2 2.69E-11 0.27 PaO2(OH) 4.94E-09 49.35 Am+3 2.44E-09 24.38



Th+4 5.23E-18 0.00 Total 1.00E-08 100.00 Am(OH)3 3.30E-15 0.00

Th2(OH)3+5 1.52E-21 0.00 Total 1.00E-08 100.00

Th2(OH)2+6 1.45E-26 0.00

Th4(OH)8+8 1.82E-33 0.00

Th6(OH)15+9 2.40E-36 0.00

Th6(OH)14+10 0.00E+00 0.00

Total 1.00E-08 100.00

237 NAGRA NAB 12-52


montBENT_779

Co+2 9.83E-09 98.27 Ni+2 9.92E-09 99.16 NbO3- 7.83E-09 78.25




Co2(OH)+3 1.12E-18 0.00 Ni4(OH)4+4 4.16E-29 0.00

Co(OH)4-2 5.33E-24 0.00 Total 1.00E-08 100.00

Co4(OH)4+4 1.75E-31 0.00

Total 1.00E-08 100.00

Sn(OH)4 5.59E-09 55.85 EuSiO(OH)3+2 8.81E-09 88.06 PbOH+ 5.00E-09 50.02

Sn(OH)5- 4.39E-09 43.92 Eu+3 6.36E-10 6.36 Pb+2 4.92E-09 49.19

Sn(OH)6-2 2.25E-11 0.23 Eu(OH)2+ 2.65E-10 2.65 Pb(OH)2 7.95E-11 0.80

Total 1.00E-08 100.00 EuOH+2 2.61E-10 2.61 Pb(OH)3- 5.08E-14 0.00

Eu(OH)3 3.20E-11 0.32 Pb2OH+3 9.98E-17 0.00

Eu(OH)4- 7.96E-16 0.00 Pb3(OH)4+2 2.31E-18 0.00

Total 1.00E-08 100.00 Pb4(OH)4+4 2.25E-23 0.00

Pb6(OH)8+4 5.16E-32 0.00

Total 1.00E-08 100.00


Th(OH)2+2 1.13E-12 0.01 PaO2+ 1.68E-09 16.80 AmOH+2 6.89E-10 6.89

ThOH+3 3.15E-16 0.00 PaO2(OH)2- 2.53E-10 2.53 Am+3 6.10E-10 6.10


NAGRA NAB 12-52 238


Th+4 9.10E-21 0.00 Total 1.00E-08 100.00 Am(OH)3 9.71E-14 0.00

Th2(OH)3+5 5.43E-25 0.00 Total 1.00E-08 100.00

Th2(OH)2+6 1.06E-30 0.00

Th4(OH)8+8 5.56E-39 0.00

Th6(OH)15+9 0.00E+00 0.00

Th6(OH)14+10 0.00E+00 0.00

Total 1.00E-08 100.00

239 NAGRA NAB 12-52

Tab. 2-16a: Speciation for Tc(IV) and U(VI) for which source data have been selected in 0.1 M NaClO4 (in the presence of 4 × 10-5 M SiTOT) at the different pH values of porewaters for MX-80 bentonite. The speciation for the remaining radionuclides is listed in Tab. 2-16.


montBENT_707

TcO(OH)2 1.00E-08 99.98 UO2(OH)2 4.80E-09 48.13

TcO(OH)3- 1.93E-12 0.02 UO2OH+ 4.17E-09 41.78

TcO(OH)+ 3.54E-13 0.00 UO2(OH)3- 5.72E-10 5.73

TcO+2 2.00E-18 0.00 UO2SiO(OH)3+ 2.90E-10 2.91

Total 1.00E-08 100.00 UO2+2 1.33E-10 1.33

(UO2)3(OH)5+ 9.62E-12 0.10

(UO2)2(OH)2+2 2.16E-12 0.02

(UO2)3(OH)7- 2.95E-14 0.00

(UO2)4(OH)7+ 2.92E-14 0.00

UO2(OH)4-2 9.93E-15 0.00

(UO2)3(OH)4+2 7.69E-15 0.00

Total 9.98E-09 100.00

montBENT_727

TcO(OH)2 1.00E-08 99.97 UO2(OH)2 5.58E-09 55.95

TcO(OH)3- 3.06E-12 0.03 UO2OH+ 3.06E-09 30.65

TcO(OH)+ 2.23E-13 0.00 UO2(OH)3- 1.05E-09 10.55

TcO+2 7.96E-19 0.00 UO2SiO(OH)3+ 2.13E-10 2.13

Total 1.00E-08 100.00 UO2+2 6.14E-11 0.62

(UO2)3(OH)5+ 9.53E-12 0.10

NAGRA NAB 12-52 240


(UO2)2(OH)2+2 1.16E-12 0.01

(UO2)3(OH)7- 7.35E-14 0.00

(UO2)4(OH)7+ 3.36E-14 0.00

UO2(OH)4-2 2.90E-14 0.00

(UO2)3(OH)4+2 4.81E-15 0.00

(UO2)2OH+3 1.79E-16 0.00

Total 9.98E-09 100.00

montBENT_728

TcO(OH)2 1.00E-08 99.97 UO2(OH)2 5.61E-09 56.25

TcO(OH)3- 3.13E-12 0.03 UO2OH+ 3.01E-09 30.11

TcO(OH)+ 2.18E-13 0.00 UO2(OH)3- 1.08E-09 10.85

TcO+2 7.61E-19 0.00 UO2SiO(OH)3+ 2.09E-10 2.09

Total 1.00E-08 100.00 UO2+2 5.90E-11 0.59

(UO2)3(OH)5+ 9.47E-12 0.09

(UO2)2(OH)2+2 1.12E-12 0.01

(UO2)3(OH)7- 7.64E-14 0.00

(UO2)4(OH)7+ 3.35E-14 0.00

UO2(OH)4-2 3.05E-14 0.00

(UO2)3(OH)4+2 4.67E-15 0.00

241 NAGRA NAB 12-52


(UO2)2OH+3 1.69E-16 0.00

Total 9.98E-09 100.00

montBENT_708

TcO(OH)2 1.00E-08 99.98 UO2(OH)2 4.85E-09 48.59

TcO(OH)3- 1.98E-12 0.02 UO2OH+ 4.11E-09 41.22

TcO(OH)+ 3.46E-13 0.00 UO2(OH)3- 5.91E-10 5.92

TcO+2 1.91E-18 0.00 UO2SiO(OH)3+ 2.86E-10 2.87

Total 1.00E-08 100.00 UO2+2 1.28E-10 1.28

(UO2)3(OH)5+ 9.67E-12 0.10

(UO2)2(OH)2+2 2.10E-12 0.02

(UO2)3(OH)7- 3.11E-14 0.00

(UO2)4(OH)7+ 2.96E-14 0.00

UO2(OH)4-2 1.05E-14 0.00

(UO2)3(OH)4+2 7.55E-15 0.00

(UO2)2OH+3 5.01E-16 0.00

Total 9.98E-09 100.00

montBENT_710

TcO(OH)2 1.00E-08 99.98 UO2(OH)2 4.94E-09 49.49

TcO(OH)3- 2.07E-12 0.02 UO2OH+ 4.00E-09 40.09

TcO(OH)+ 3.30E-13 0.00 UO2(OH)3- 6.30E-10 6.31

TcO+2 1.74E-18 0.00 UO2SiO(OH)3+ 2.78E-10 2.79

1.00E-08 100.00 UO2+2 1.19E-10 1.19

NAGRA NAB 12-52 242


(UO2)3(OH)5+ 9.76E-12 0.10

(UO2)2(OH)2+2 1.99E-12 0.02

(UO2)3(OH)7- 3.44E-14 0.00

(UO2)4(OH)7+ 3.04E-14 0.00

UO2(OH)4-2 1.17E-14 0.00

(UO2)3(OH)4+2 7.28E-15 0.00

Total 9.98E-09 100.00

montBENT_779

TcO(OH)2 9.99E-09 99.90 UO2(OH)2 5.54E-09 55.46

TcO(OH)3- 1.01E-11 0.10 UO2(OH)3- 3.46E-09 34.64

TcO(OH)+ 6.73E-14 0.00 UO2OH+ 9.17E-10 9.17

TcO+2 7.26E-20 0.00 UO2SiO(OH)3+ 6.32E-11 0.63

Total 1.00E-08 100.00 UO2+2 5.56E-12 0.06

(UO2)3(OH)5+ 2.82E-12 0.03

UO2(OH)4-2 3.16E-13 0.00

(UO2)3(OH)7- 2.38E-13 0.00

(UO2)2(OH)2+2 1.04E-13 0.00

(UO2)4(OH)7+ 9.85E-15 0.00

(UO2)3(OH)4+2 4.29E-16 0.00

(UO2)2OH+3 4.85E-18 0.00

Total 9.99E-09 100.00

243 NAGRA NAB 12-52

3 Thermodynamic Data

3.1 Thermodynamic Data from the PSI/Nagra TDB 12/07 Speciation calculations were carried out for the following radionuclides:

Be(II), Co(II), Ni(II), Se(-II), Zr(IV), Nb(V), Tc(IV), Pd(II), Ag(I), Sn(IV), Sm(III), Eu(III), Ho(III), Pb(II), Ra(II), Th(IV), Pa(V), U, Np(IV), Pu, Am(III), and Cm(III).

For the elements listed above in boldface type, the PSI/Nagra Chemical Thermodynamic Data Base 12/07 (PSI/Nagra TDB 12/07) provided reviewed data (see Thoenen et al. 2014). The PHREEQC data file PSINA_050710_rev_DAV_s.dat (see Listing 3-1) contains all data from the PSI/Nagra TDB 12/07 that are required for calculations at 25˚C. In addition to core and recommended data, PSINA_050710_rev_DAV_s.dat also contains supplemental data. These supplemental data are included in the PSI/Nagra TDB 12/07 and comprise data, which are more uncertain than the core and recommended data and are only suitable for scoping calculations and qualitative modelling. For the speciation calculations reported in Chapter 2, supplemental data were only considered for U and Pu. For all the other elements considered, the PHREEQC data file PSINA_050710_rev_DAV.dat was prepared, which was derived from the master data file PSINA_050710_rev_DAV_s.dat by deleting all supplemental data.

In order to calculate the speciation of Se(-II), Tc(IV), Np(IV), and Am(III) (for all of which there are also thermodynamic data for other redox states) decoupled from the redox state of the porewaters, a separate data file was created for each of these radionuclides from PSINA_050710_rev_DAV.dat.

For Np(IV), e.g., the procedure was as follows:

The entry for Np in the SOLUTION_MASTER_SPECIES block: Np NpO2+2 0.0 Np 237 # 93 Ele PSI AN-44-00-13 Np(3) Np+3 0.0 Np # Ma(S) PSI AN-44-00-13 Np(4) Np+4 0.0 Np # Ma(S) PSI AN-44-00-13 Np(5) NpO2+ 0.0 Np # Ma(S) PSI AN-44-00-13 Np(6) NpO2+2 0.0 Np # Ma(P) PSI AN-44-00-13

was replaced by: Np Np+4 0.0 Np # Ma(S) PSI AN-44-00-13 #Np(3) Np+3 0.0 Np # Ma(S) PSI AN-44-00-13 #Np(4) Np+4 0.0 Np # Ma(S) PSI AN-44-00-13 #Np(5) NpO2+ 0.0 Np # Ma(S) PSI AN-44-00-13 #Np(6) NpO2+2 0.0 Np # Ma(P) PSI AN-44-00-13

The entry for Np in the SOLUTION_SPECIES (PMATCH MASTER SPECIES) block: NpO2+2 = NpO2+2 log_k 0.0

was replaced by: Np+4 = Np+4 log_k 0.0

Finally, all data for reactions involving Np+3, NpO2+ and NpO2+2 were commented out by inserting # at the beginning of the appropriate lines.

Similar procedures were used for the other redox decoupled species.

NAGRA NAB 12-52 244

For the decoupling of Sn(IV) no special data file had to be created, since Sn is already decoupled in the PSI/Nagra TDB 12/07. Thus, in PSINA_050710_rev_DAV_s.dat and all its descendants, Sn refers to Sn(IV) while the virtual element Tn is reserved for Sn(II).

Thermodynamic data for Be(II), Co(II), Ag(I), Sm(III), Ho(III), Pb(II), and Pa(V) are not contained in the PSI/Nagra TDB 12/07 and were compiled from other sources (see discussion in Chapter 3.2 below). The thermodynamic data for these radionuclides (see Listings 3-2 through 3-8 below) were added directly to the corresponding input files and do not occur in any data file.

All the different data files created from the master data file PSINA_050710_rev_DAV_s.dat are listed in Tab. 3-1.

Tab. 3-1: Data files used in the speciation calculations with PHREEQC.

Element Redox Data file

Be(II) PSINA_050710_rev_DAV.dat Be: Input file

Co(II) PSINA_050710_rev_DAV.dat Co(II): Input file

Ni(II) PSINA_050710_rev_DAV.dat

Se(-II) Decoupled PSINA_050710_rev_DAV_Se_-II.dat

Zr(IV) PSINA_050710_rev_DAV.dat

Nb(V) PSINA_050710_rev_DAV.dat

Tc(IV) Decoupled PSINA_050710_rev_DAV_Tc_IV.dat

Pd(II) PSINA_050710_rev_DAV.dat

Ag(I) PSINA_050710_rev_DAV.dat Ag(I): Input file

Sn(IV) Decoupled PSINA_050710_rev_DAV.dat

Sm(III) PSINA_050710_rev_DAV.dat Sm(III): Input file

Eu(III) PSINA_050710_rev_DAV.dat

Ho(III) PSINA_050710_rev_DAV.dat Ho(III): Input file

Pb(II) PSINA_050710_rev_DAV.dat Pb(III): Input file

Ra(II) PSINA_050710_rev_DAV.dat

Th(IV) PSINA_050710_rev_DAV.dat

Pa(V) Decoupled PSINA_050710_rev_DAV.dat Pa(V): Input file

U PSINA_050710_rev_DAV_s.dat

Np(IV) Decoupled PSINA_050710_rev_DAV_Np_IV.dat

Pu PSINA_050710_rev_DAV_s.dat

245 NAGRA NAB 12-52

Element Redox Data file

Am(III) Decoupled PSINA_050710_rev_DAV_Am_III.dat

Cm(III) PSINA_050710_rev_DAV.dat

247 NAGRA NAB 12-52

Listing 3-1: The Phreeqc version of the PSI/Nagra Thermochemical Database Version 12/07 used in the speciation calculations. # PSI/Nagra Thermochemical Database Version 12-07 LAST MOD. 14-FEB-2011 # PSINA_050710_rev_DAV_s.dat # # 05-JULY-2010: Added CmSCN+2 to PSINA_120110_DAV_s.dat # 05-JULY-2010: Added NpO2SCN to PSINA_120110_DAV_s.dat # 12-JAN-2010 : Added Becquerelite and Compreignacite to PSINA_060110_DAV_s.dat # 14-FEB-2011 : Sn: Changed incorrect formula (for conversion from mass to mole units) and incorrect # elemental gfw in PSINA_050710_DAV.dat and PSINA_050710_DAV_s.dat # 14-FEB-2011 : Added NpSiO(OH)3+2 to PSINA_050710_DAV_s.dat # 14-FEB-2011 : Added USiO4(s) to PSINA_050710_DAV_s.dat # 20-FEB-2011 : UO2(am,hyd) changed incorrect log_k (-1.5 to 1.5) # # WARNING: The Nagra/PSI Thermochemical Database 01-01 provides thermodynamic data for use at 25˚C. # PHREEQC allows the calculation of equilibria at temperatures other than 25˚C. The temperature de- # pendence of an equilibrium constant is taken care of by either an analytical expression of the form # logK(T) = A + B T + C/T + D logT + E/T^2 # or by the integrated van't Hoff equation # logK(T) = logK(T0) - (1/T - 1/T0) (deltaH[reaction]/(R ln10)) # if only the reaction enthalpy is known (both types of data are available for some but not all of the # species and phases contained in the database). # If a temperature differing from 25˚C is used in a PHREEQC calculation, but reaction enthalpies or # analytical expressions are known only for some of the species, PHREEQC will use the data valid at # 25˚C for all the other species. This may lead to inconsistencies, and it is therefore essential that # users examine outputs carefully to determine whether species with insufficient data for temperature # extrapolations have had a significant effect on the calculation results. # Users are advised to restrict their calculations at temperatures other than 25˚C to subsets of the # database that contain all necessary data. # SOLUTION_MASTER_SPECIES # # ATOMIC WEIGHTS # Naturally occuring elements: IUPAC 1993 Table 1 rounded to 0.001 # Radioelements: Mass number of longest-lived isotope # # # # elemen species alk gfw_formula element_gfw atomic Disposition Source of data # number PMATCHC # H H+ -1.0 H 1.008 # 1 Ele CORE H(0) H2 0.0 H # Ma(S) CORE H(1) H+ -1.0 H # Ma(P) CORE E e- 0.0 0.0 0.0 # Ma(P) CORE O H2O 0.0 O 15.999 # 8 Ele CORE O(0) O2 0.0 O # Ma(S) CORE O(-2) H2O 0.0 O # Ma(P) CORE Al Al+3 0.0 Al 26.982 # 13 Ele, Ma(P) PSI TM-44-01-02 Am Am+3 0.0 Am 243 # 95 Ele, Ma(P) PSI AN-44-99-08 Am(3) Am+3 0.0 Am ######################################################## Am(5) AmO2+ 0.0 Am ########################################################

NAGRA NAB 12-52 248

As HAsO4-2 0.0 As 74.922 # 33 Ele CORE As(3) As(OH)3 0.0 As # Ma(S) CORE As(5) HAsO4-2 1.0 As # Ma(P) CORE B B(OH)3 0.0 B 10.812 # 5 Ma(P) SUPP Ba Ba+2 0.0 Ba 137.328 # 56 Ma(P) CORE Br Br- 0.0 Br 79.904 # 35 Ma(P) CORE C HCO3- 1.0 C 12.011 # 6 Ele CORE C(+4) HCO3- 1.0 HCO3- # Ma(P) CORE C(-4) CH4 0.0 CH4 # Ma(S) CORE Alkalinity HCO3- 1.0 HCO3- 61.016 # CORE Ca Ca+2 0.0 Ca 40.078 # 20 Ma(P) CORE Cl Cl- 0.0 Cl 35.453 # 17 Ma(P) CORE Cm Cm+3 0.0 Cm 247 ############################################ Cs Cs+ 0.0 Cs 132.905 # 55 Ma(P) Master Species only Eu Eu+3 0.0 Eu 151.966 # 63 Ele PSI TM-44-00-04 Eu(2) Eu+2 0.0 Eu # Ma(S) PSI TM-44-00-04 Eu(3) Eu+3 0.0 Eu # Ma(P) PSI TM-44-00-04 F F- 0.0 F 18.998 # 9 Ma(P) CORE Fe Fe+2 0.0 Fe 55.845 # 26 Ele SUPP Fe(2) Fe+2 0.0 Fe # Ma(P) SUPP Fe(3) Fe+3 0.0 Fe # Ma(S) SUPP I I- 0.0 I 126.904 # 53 Ele SUPP I(-1) I- 0.0 I # Ma(P) SUPP I(0) I2 0.0 I # Ma(S) SUPP K K+ 0.0 K 39.098 # 19 Ma(P) CORE Li Li+ 0.0 Li 6.941 # 6 Ma(P) CORE Mg Mg+2 0.0 Mg 24.305 # 12 Ma(P) CORE Mn Mn+2 0.0 Mn 54.938 # 25 Ma(P) SUPP Mo MoO4-2 0.0 Mo 95.941 # 42 Ma(P) SUPP N NO3- 0.0 N 14.007 # 7 Ele CORE N(-5) HCN 0.0 HCN ####################################################### N(-3) NH4+ 0.0 NH4 # Ma(S) CORE N(-1) SCN- 0.0 SCN- ####################################################### N(0) N2 0.0 N2 # Ma(S) CORE N(5) NO3- 0.0 NO3 # Ma(P) CORE Na Na+ 0.0 Na 22.99 # 11 Ma(P) CORE Nb NbO3- 0.0 Nb 92.906 # 41 Ma(P) SUPP Ni Ni+2 0.0 Ni 58.693 # 28 Ele, Ma(P) PSI AN-44-00-12 Np NpO2+2 0.0 Np 237 # 93 Ele PSI AN-44-00-13 Np(3) Np+3 0.0 Np # Ma(S) PSI AN-44-00-13 Np(4) Np+4 0.0 Np # Ma(S) PSI AN-44-00-13 Np(5) NpO2+ 0.0 Np # Ma(S) PSI AN-44-00-13 Np(6) NpO2+2 0.0 Np # Ma(P) PSI AN-44-00-13 P HPO4-2 1.0 P 30.974 # 15 Ma(P) CORE Pd Pd+2 0.0 Pd 106.421 # 46 Ele, Ma(P) PSI AN-44-00-22 Pu PuO2+2 0.0 Pu 242 # 94 Ele PSI AN-44-00-11 Pu(3) Pu+3 0.0 Pu # Ma(S) PSI AN-44-00-11 Pu(4) Pu+4 0.0 Pu # Ma(S) PSI AN-44-00-11 Pu(5) PuO2+ 0.0 Pu # Ma(S) PSI AN-44-00-11 Pu(6) PuO2+2 0.0 Pu # Ma(P) PSI AN-44-00-11 Ra Ra+2 0.0 Ra 226 # 88 Ele, Ma(P) [1985LAN/RIE] S SO4-2 0.0 S 32.067 # 16 Ele CORE S(-2) HS- 1.0 HS # Ma(S) PSI TM-44-00-06

249 NAGRA NAB 12-52

S(2) S2O3-2 0.0 S2O3 # Ma(S) SUPP S(4) SO3-2 0.0 SO3 # Ma(S) SUPP S(6) SO4-2 0.0 SO4 # Ma(P) CORE Se SeO3-2 0.0 Se 78.963 # 34 Ele PSI AN-44-01-01 Se(4) SeO3-2 0.0 Se # Ma(P) PSI AN-44-01-01 Se(-2) H2Se 0.0 Se # Ma(S) PSI AN-44-01-01 Se(6) HSeO4- 0.0 Se # Ma(S) PSI AN-44-01-01 Si Si(OH)4 0.0 Si 28.086 # 14 Ele, Ma(P) PSI TM-44-01-03 Tn Tn+2 0.0 Tn 118.711 # 50 Ele, Ma(P) PSI TM-44-00-05 Sn Sn(OH)4 0.0 Sn 118.711 # Ma(P) PSI TM-44-00-05 Sr Sr+2 0.0 Sr 87.621 # 38 Ma(P) CORE Tc TcO4- 0.0 Tc 98 # 43 Ele PSI AN-44-00-03 Tc(7) TcO4- 0.0 TcO4 # Ma(P) PSI AN-44-00-03 Tc(4) TcO(OH)2 -1.0 TcO(OH)2 # Ma(S) PSI AN-44-00-03 Th Th+4 0.0 Th 232.038 # 90 Ele, Ma(P) PSI TM-44-00-02 U UO2+2 0.0 U 238.029 # 92 Ele PSI TM-44-00-03 U(4) U+4 0.0 U # Ma(S) PSI TM-44-00-03 U(5) UO2+ 0.0 U # Ma(S) PSI TM-44-00-03 U(6) UO2+2 0.0 UO2 # Ma(P) PSI TM-44-00-03 Zr Zr+4 0.0 Zr 91.224 # 40 Ele, Ma(P) PSI TM-44-01-01 SOLUTION_SPECIES # PMATCH MASTER SPECIES H+ = H+ log_k 0.0 e- = e- log_k 0.0 -gamma 0.00 0.00 H2O = H2O log_k 0.0 -gamma 0.00 0.00 Al+3 = Al+3 log_k 0.0 Am+3 = Am+3 log_k 0.0 HAsO4-2 = HAsO4-2 log_k 0.0 B(OH)3 = B(OH)3 log_k 0.0 -gamma 0.00 0.00 Ba+2 = Ba+2 log_k 0.0 Br- = Br- log_k 0.0 HCO3- = HCO3- log_k 0.0 Ca+2 = Ca+2 log_k 0.0 Cl- = Cl- log_k 0.0 Cm+3 = Cm+3

NAGRA NAB 12-52 250

log_k 0.0 Cs+ = Cs+ log_k 0.0 Eu+3 = Eu+3 log_k 0.0 F- = F- log_k 0.0 Fe+2 = Fe+2 log_k 0.0 I- = I- log_k 0.0 K+ = K+ log_k 0.0 Li+ = Li+ log_k 0.0 Mg+2 = Mg+2 log_k 0.0 Mn+2 = Mn+2 log_k 0.0 MoO4-2 = MoO4-2 log_k 0.0 NO3- = NO3- log_k 0.0 Na+ = Na+ log_k 0.0 NbO3- = NbO3- log_k 0.0 Ni+2 = Ni+2 log_k 0.0 NpO2+2 = NpO2+2 log_k 0.0 HPO4-2 = HPO4-2 log_k 0.0 Pd+2 = Pd+2 log_k 0.0 PuO2+2 = PuO2+2 log_k 0.0 Ra+2 = Ra+2 log_k 0.0 SO4-2 = SO4-2 log_k 0.0 SeO3-2 = SeO3-2 log_k 0.0 Si(OH)4 = Si(OH)4 log_k 0.0 -gamma 0.00 0.00 Tn+2 = Tn+2 log_k 0.0 Sn(OH)4 = Sn(OH)4 log_k 0.0 -gamma 0.00 0.00 Sr+2 = Sr+2 log_k 0.0

251 NAGRA NAB 12-52

TcO4- = TcO4- log_k 0.0 Th+4 = Th+4 log_k 0.0 UO2+2 = UO2+2 log_k 0.0 Zr+4 = Zr+4 log_k 0.0 # PMATCH SECONDARY MASTER SPECIES # Se Redox ############## +1.000SeO3-2 +1.000H2O -1.000H+ -2.000e- = HSeO4- log_k -26.3000 +1.000SeO3-2 +8.000H+ +6.000e- -3.000H2O = H2Se log_k 57.4000 -gamma 0.00 0.00 +1.000HCN +1.000SeO3-2 +5.000H+ +4.000e- -3.000H2O = SeCN- log_k 57.3000 # Tc Redox ############## +1.000TcO4- +4.000H+ +3.000e- -1.000H2O = TcO(OH)2 log_k 29.4000 -gamma 0.00 0.00 # Eu Redox ############## +1.000Eu+3 +1.000e- = Eu+2 log_k -5.9200 # U Redox ############## +1.000UO2+2 +4.000H+ +2.000e- -2.000H2O = U+4 log_k 9.0380 +1.000UO2+2 +1.000e- = UO2+ log_k 1.4840 # Np Redox ############## +1.000NpO2+2 +4.000H+ +3.000e- -2.000H2O = Np+3 log_k 33.5000 +1.000NpO2+2 +4.000H+ +2.000e- -2.000H2O = Np+4 log_k 29.8000 +1.000NpO2+2 +1.000e- = NpO2+ log_k 19.5900

NAGRA NAB 12-52 252

# Pu Redox ############## +1.000PuO2+2 +4.000H+ +3.000e- -2.000H2O = Pu+3 log_k 50.9700 +1.000PuO2+2 +4.000H+ +2.000e- -2.000H2O = Pu+4 log_k 33.2800 +1.000PuO2+2 +1.000e- = PuO2+ log_k 15.8200 # Am Redox ############## +1.000Am+3 +2.000H2O -4.000H+ -2.000e- = AmO2+ log_k -59.7000 # Rest Redox ############## +2.000H+ +2.000e- = H2 log_k -3.1054 -gamma 0.00 0.00 +2.000H2O -4.000H+ -4.000e- = O2 log_k -85.9841 -gamma 0.00 0.00 +1.000HAsO4-2 +4.000H+ +2.000e- -1.000H2O = As(OH)3 log_k 28.4412 -gamma 0.00 0.00 +1.000HCO3- +9.000H+ +8.000e- -3.000H2O = CH4 log_k 27.8486 -gamma 0.00 0.00 +2.000NO3- +12.000H+ +10.000e- -6.000H2O = N2 log_k 207.2627 -gamma 0.00 0.00 +1.000NO3- +10.000H+ +8.000e- -3.000H2O = NH4+ log_k 119.1344 +2.000SO4-2 +10.000H+ +8.000e- -5.000H2O = S2O3-2 log_k 38.0140 # bug: log_k entered manually +1.000SO4-2 +2.000H+ +2.000e- -1.000H2O = SO3-2 log_k -3.3970 # bug: log_k entered manually +1.000SO4-2 +9.000H+ +8.000e- -4.000H2O = HS- log_k 33.6900 +1.000Fe+2 -1.000e- = Fe+3 log_k -13.0200 +2.000I- -2.000e- = I2 log_k 20.9500 -gamma 0.00 0.00 +0.500I2 +3.000H2O -6.000H+ -5.000e- = IO3- log_k -122.0400 +13.000H+ +1.000CO3-2 +1.000NO3- +10.000e- -6.000H2O = HCN log_k 117.3360

253 NAGRA NAB 12-52

-gamma 0.00 0.00 +1.000HCN +1.000HS- -2.000e- -2.000H+ = SCN- log_k 5.9410 # Convenience ############# +1.000H2O -1.000H+ = OH- log_k -13.9995 +1.000H+ -1.000H2O +1.000HCO3- = CO2 log_k 6.3519 -gamma 0.00 0.00 -1.000H+ +1.000HCO3- = CO3-2 log_k -10.3289 +1.000HPO4-2 +2.000H+ = H3PO4 log_k 9.3520 -gamma 0.00 0.00 +1.000HPO4-2 +1.000H+ = H2PO4- log_k 7.2120 +1.000HPO4-2 -1.000H+ = PO4-3 log_k -12.3500 +1.000Si(OH)4 -1.000H+ = SiO(OH)3- log_k -9.8100 +1.000Si(OH)4 -2.000H+ = SiO2(OH)2-2 log_k -23.1400 +1.000Al+3 +4.000H2O -4.000H+ = Al(OH)4- log_k -22.8791 +1.000NH4+ -1.000H+ = NH3 log_k -9.2370 -gamma 0.00 0.00 +1.000HCN -1.000H+ = CN- log_k -9.2100 +1.000HAsO4-2 -1.000H+ = AsO4-3 log_k -11.6030 +1.000HAsO4-2 +2.000H+ = H3AsO4 log_k 9.0270 -gamma 0.00 0.00 # bug: log_k entered manually # Se(VI) RECOMMENDED DATA Convenience ######################################## +1.000HSeO4- -1.000H+ = SeO4-2 log_k -1.7500 # Se(IV) RECOMMENDED DATA Convenience ######################################## +1.000SeO3-2 +1.000H+ = HSeO3- log_k 8.3600 # Se(-II) RECOMMENDED DATA Convenience ########################################

NAGRA NAB 12-52 254

+1.000H2Se -1.000H+ = HSe- log_k -3.8500 +1.000HSe- -1.000H+ = Se-2 log_k -14.9100 # PMATCH PRODUCT SPECIES # General RECOMMENDED DATA ############################ +1.000I- +1.000I2 = I3- log_k 2.8700 +1.000H+ +1.000IO3- = HIO3 log_k 0.7880 -gamma 0.00 0.00 +1.000Al+3 +1.000F- = AlF+2 log_k 7.0800 +1.000Al+3 +2.000F- = AlF2+ log_k 12.7300 +1.000Al+3 +3.000F- = AlF3 log_k 16.7800 -gamma 0.00 0.00 +1.000Al+3 +4.000F- = AlF4- log_k 19.2900 +1.000Al+3 +5.000F- = AlF5-2 log_k 20.3000 +1.000Al+3 +6.000F- = AlF6-3 log_k 20.3000 +1.000Al+3 +1.000H2O -1.000H+ = AlOH+2 log_k -4.9572 +1.000Al+3 +2.000H2O -2.000H+ = Al(OH)2+ log_k -10.5940 +1.000Al+3 +3.000H2O -3.000H+ = Al(OH)3 log_k -16.4324 -gamma 0.00 0.00 +1.000Al+3 +1.000SO4-2 = AlSO4+ log_k 3.9000 +1.000Al+3 +2.000SO4-2 = Al(SO4)2- log_k 5.9000 +1.000As(OH)3 +1.000H2O -1.000H+ = As(OH)4- log_k -9.2320 # bug: log_k entered manually +1.000B(OH)3 +1.000H2O -1.000H+ = B(OH)4- log_k -9.2352 +1.000Ba+2 -1.000H+ +1.000HCO3- = BaCO3 log_k -7.6157 -gamma 0.00 0.00 +1.000Ba+2 +1.000HCO3- = BaHCO3+ log_k 0.9816 +1.000Ba+2 +1.000H2O -1.000H+ = BaOH+ log_k -13.4700 +1.000Ba+2 +1.000SO4-2 = BaSO4

255 NAGRA NAB 12-52

log_k 2.7000 -gamma 0.00 0.00 +1.000Ca+2 -1.000H+ +1.000HCO3- = CaCO3 log_k -7.1047 -gamma 0.00 0.00 +1.000Ca+2 +1.000F- = CaF+ log_k 0.9400 +1.000Ca+2 +1.000HCO3- = CaHCO3+ log_k 1.1057 +1.000Ca+2 +1.000H2O -1.000H+ = CaOH+ log_k -12.7800 +1.000Ca+2 +1.000SO4-2 = CaSO4 log_k 2.3000 -gamma 0.00 0.00 +2.000H2O -2.000H+ +1.000Fe+3 = Fe(OH)2+ log_k -5.6700 +3.000H2O -3.000H+ +1.000Fe+3 = Fe(OH)3 log_k -12.5600 -gamma 0.00 0.00 +4.000H2O -4.000H+ +1.000Fe+3 = Fe(OH)4- log_k -21.6000 +2.000SO4-2 +1.000Fe+3 = Fe(SO4)2- log_k 5.3800 +2.000H2O -2.000H+ +2.000Fe+3 = Fe2(OH)2+4 log_k -2.9500 +4.000H2O -4.000H+ +3.000Fe+3 = Fe3(OH)4+5 log_k -6.3000 +1.000Fe+2 +1.000Cl- = FeCl+ log_k 0.1400 +1.000Cl- +1.000Fe+3 = FeCl+2 log_k 1.4800 +2.000Cl- +1.000Fe+3 = FeCl2+ log_k 2.1300 +3.000Cl- +1.000Fe+3 = FeCl3 log_k 1.1300 -gamma 0.00 0.00 +1.000Fe+2 +1.000HCO3- -1.000H+ = FeCO3 log_k -5.9490 -gamma 0.00 0.00 +1.000Fe+2 +1.000F- = FeF+ log_k 1.0000 +1.000F- +1.000Fe+3 = FeF+2 log_k 6.2000 +2.000F- +1.000Fe+3 = FeF2+ log_k 10.8000 +3.000F- +1.000Fe+3 = FeF3 log_k 14.0000 -gamma 0.00 0.00 +1.000Fe+2 +1.000HCO3- = FeHCO3+ log_k 2.0000 +1.000Fe+2 +1.000H+ +1.000SO4-2 = FeHSO4+ log_k 3.0680 +1.000H+ +1.000SO4-2 +1.000Fe+3 = FeHSO4+2

NAGRA NAB 12-52 256

log_k 4.4680 +1.000Fe+2 +1.000H2O -1.000H+ = FeOH+ log_k -9.5000 +1.000H2O -1.000H+ +1.000Fe+3 = FeOH+2 log_k -2.1900 +1.000SO4-2 +1.000Fe+3 = FeSO4+ log_k 4.0400 +1.000Fe+2 +1.000SO4-2 = FeSO4 log_k 2.2500 -gamma 0.00 0.00 +1.000HAsO4-2 +1.000H+ = H2AsO4- log_k 6.7640 # bug: log_k entered manually +1.000H+ +1.000F- = HF log_k 3.1760 -gamma 0.00 0.00 +1.000H+ +2.000F- = HF2- log_k 3.6200 +1.000H+ +1.000SO3-2 = HSO3- log_k 7.2200 # bug: log_k entered manually +1.000H+ +1.000SO4-2 = HSO4- log_k 1.9878 +1.000K+ +1.000H2O -1.000H+ = KOH log_k -14.4600 -gamma 0.00 0.00 +1.000K+ +1.000SO4-2 = KSO4- log_k 0.8500 +1.000Li+ +1.000H2O -1.000H+ = LiOH log_k -13.6400 -gamma 0.00 0.00 +1.000Li+ +1.000SO4-2 = LiSO4- log_k 0.6400 +1.000HS- -1.000H+ = S-2 log_k -19.0000 +1.000HS- +1.000H+ = H2S log_k 6.9900 -gamma 0.00 0.00 +1.000Mg+2 -1.000H+ +1.000HCO3- = MgCO3 log_k -7.3492 -gamma 0.00 0.00 +1.000Mg+2 +1.000F- = MgF+ log_k 1.8200 +1.000Mg+2 +1.000HCO3- = MgHCO3+ log_k 1.0682 +1.000Mg+2 +1.000H2O -1.000H+ = MgOH+ log_k -11.4400 +1.000Mg+2 +1.000SO4-2 = MgSO4 log_k 2.3700 -gamma 0.00 0.00 +1.000Mn+2 +1.000Cl- = MnCl+ log_k 0.6100 +1.000Mn+2 +2.000Cl- = MnCl2

257 NAGRA NAB 12-52

log_k 0.2500 -gamma 0.00 0.00 +1.000Mn+2 +3.000Cl- = MnCl3- log_k -0.3100 +1.000Mn+2 +1.000HCO3- -1.000H+ = MnCO3 log_k -5.4290 -gamma 0.00 0.00 +1.000Mn+2 +1.000F- = MnF+ log_k 0.8400 +1.000Mn+2 +1.000HCO3- = MnHCO3+ log_k 1.9500 +1.000Mn+2 +1.000H2O -1.000H+ = MnOH+ log_k -10.5900 +1.000Mn+2 +1.000SO4-2 = MnSO4 log_k 2.2500 -gamma 0.00 0.00 +1.000Na+ -1.000H+ +1.000HCO3- = NaCO3- log_k -9.0590 +1.000Na+ +1.000F- = NaF log_k -0.2400 -gamma 0.00 0.00 +1.000Na+ +1.000HCO3- = NaHCO3 log_k -0.2500 -gamma 0.00 0.00 +1.000Na+ +1.000H2O -1.000H+ = NaOH log_k -14.1800 -gamma 0.00 0.00 +1.000Na+ +1.000SO4-2 = NaSO4- log_k 0.7000 +1.000NbO3- +2.000H+ +1.000H2O = Nb(OH)4+ log_k 6.8955 +1.000NbO3- +1.000H+ +2.000H2O = Nb(OH)5 log_k 7.3440 -gamma 0.00 0.00 +1.000Sr+2 -1.000H+ +1.000HCO3- = SrCO3 log_k -7.5238 -gamma 0.00 0.00 +1.000Sr+2 +1.000HCO3- = SrHCO3+ log_k 1.1846 +1.000Sr+2 +1.000H2O -1.000H+ = SrOH+ log_k -13.2900 +1.000Sr+2 +1.000SO4-2 = SrSO4 log_k 2.2900 -gamma 0.00 0.00 # Si(IV) RECOMMENDED DATA ############################ +1.000Ca+2 +1.000SiO(OH)3- = CaSiO(OH)3+ log_k 1.2000 +1.000Ca+2 +1.000SiO2(OH)2-2 = CaSiO2(OH)2 log_k 4.6000 -gamma 0.00 0.00

NAGRA NAB 12-52 258

+1.000Mg+2 +1.000SiO(OH)3- = MgSiO(OH)3+ log_k 1.5000 +1.000Mg+2 +1.000SiO2(OH)2-2 = MgSiO2(OH)2 log_k 5.7000 -gamma 0.00 0.00 +1.000Al+3 +1.000SiO(OH)3- = AlSiO(OH)3+2 log_k 7.4000 +1.000Fe+3 +1.000SiO(OH)3- = FeSiO(OH)3+2 log_k 9.7000 +4.000Si(OH)4 -4.000H+ -4.000H2O = Si4O8(OH)4-4 log_k -36.3000 # Si(IV) SUPPLEMENTAL DATA # ========================== +1.000Al(OH)4- +1.000SiO2(OH)2-2 -1.000H2O = AlSiO3(OH)4-3 log_k 0.5300 # Ni(II) RECOMMENDED DATA ############################ +1.000Ni+2 +1.000H2O -1.000H+ = NiOH+ log_k -9.5400 +1.000Ni+2 +3.000H2O -3.000H+ = Ni(OH)3- log_k -29.2000 +2.000Ni+2 +1.000H2O -1.000H+ = Ni2OH+3 log_k -10.6000 +4.000Ni+2 +4.000H2O -4.000H+ = Ni4(OH)4+4 log_k -27.5200 +1.000Ni+2 +1.000F- = NiF+ log_k 1.4300 +1.000Ni+2 +1.000Cl- = NiCl+ log_k 0.0800 +1.000Ni+2 +1.000SO4-2 = NiSO4 log_k 2.3500 -gamma 0.00 0.00 +1.000Ni+2 +1.000NO3- = NiNO3+ log_k 0.5000 +1.000Ni+2 +1.000HPO4-2 = NiHPO4 log_k 3.0500 -gamma 0.00 0.00 +1.000Ni+2 +1.000CO3-2 = NiCO3 log_k 4.2000 -gamma 0.00 0.00 +1.000Ni+2 +1.000HS- = NiHS+ log_k 5.5000 +1.000Ni+2 +2.000HS- = Ni(HS)2 log_k 11.1000 -gamma 0.00 0.00 +1.000Ni+2 +1.000HAsO4-2 = NiHAsO4 log_k 2.9000 -gamma 0.00 0.00 +1.000Ni+2 +4.000CN- = Ni(CN)4-2

259 NAGRA NAB 12-52

log_k 30.2000 +1.000Ni+2 +5.000CN- = Ni(CN)5-3 log_k 28.5000 +1.000Ni+2 +1.000SCN- = NiSCN+ log_k 1.8100 +1.000Ni+2 +2.000SCN- = Ni(SCN)2 log_k 2.6900 -gamma 0.00 0.00 +1.000Ni+2 +3.000SCN- = Ni(SCN)3- log_k 3.0200 # Ni(II) SUPPLEMENTAL DATA # ========================== +1.000Ni+2 +2.000H2O -2.000H+ = Ni(OH)2 log_k -18.0000 -gamma 0.00 0.00 +1.000Ni+2 +1.000NH3 = NiNH3+2 log_k 2.7000 +1.000Ni+2 +2.000NH3 = Ni(NH3)2+2 log_k 4.9000 +1.000Ni+2 +3.000NH3 = Ni(NH3)3+2 log_k 6.5000 +1.000Ni+2 +4.000NH3 = Ni(NH3)4+2 log_k 7.6000 +1.000Ni+2 +5.000NH3 = Ni(NH3)5+2 log_k 8.3000 +1.000Ni+2 +6.000NH3 = Ni(NH3)6+2 log_k 8.2000 +1.000Ni+2 +2.000CO3-2 = Ni(CO3)2-2 log_k 6.0000 +1.000Ni+2 +1.000HCO3- = NiHCO3+ log_k 1.0000 +1.000Ni+2 +1.000SiO(OH)3- = NiSiO(OH)3+ log_k 6.3000 # Se(0|-II) RECOMMENDED DATA ############################ +2.000Se-2 -2.000e- = Se2-2 log_k 25.3200 +3.000Se-2 -4.000e- = Se3-2 log_k 49.9700 +4.000Se-2 -6.000e- = Se4-2 log_k 73.0200 # Se(0) RECOMMENDED DATA ############################ +1.000Ni+2 +1.000SeCN- = NiSeCN+ log_k 1.7700 +1.000Ni+2 +2.000SeCN- = Ni(SeCN)2 log_k 2.2400

NAGRA NAB 12-52 260

-gamma 0.00 0.00 # Se(IV) RECOMMENDED DATA ############################ +1.000HSeO3- +1.000H+ = H2SeO3 log_k 2.6400 -gamma 0.00 0.00 +1.000Fe+3 +1.000SeO3-2 = FeSeO3+ log_k 11.1500 # Se(VI) RECOMMENDED DATA ############################ +1.000Ni+2 +1.000SeO4-2 = NiSeO4 log_k 2.6700 -gamma 0.00 0.00 +1.000Mn+2 +1.000SeO4-2 = MnSeO4 log_k 2.4300 -gamma 0.00 0.00 +1.000UO2+2 +1.000SeO4-2 = UO2SeO4 log_k 2.7400 -gamma 0.00 0.00 +1.000Ca+2 +1.000SeO4-2 = CaSeO4 log_k 2.0000 -gamma 0.00 0.00 # Se(VI) SUPPLEMENTAL DATA # ========================== +1.000UO2+2 +2.000SeO4-2 = UO2(SeO4)2-2 log_k 3.1000 +1.000Mg+2 +1.000SeO4-2 = MgSeO4 log_k 2.2000 -gamma 0.00 0.00 # Zr(IV) RECOMMENDED DATA ############################ +1.000Zr+4 +1.000H2O -1.000H+ = ZrOH+3 log_k 0.3200 +1.000Zr+4 +4.000H2O -4.000H+ = Zr(OH)4 log_k -2.1900 -gamma 0.00 0.00 +1.000Zr+4 +2.000F- = ZrF2+2 log_k 18.5500 +1.000Zr+4 +3.000F- = ZrF3+ log_k 24.7200 +1.000Zr+4 +4.000F- = ZrF4 log_k 30.1100 -gamma 0.00 0.00 +1.000Zr+4 +1.000SO4-2 = ZrSO4+2 log_k 7.0400

261 NAGRA NAB 12-52

+1.000Zr+4 +6.000F- = ZrF6-2 log_k 38.1100 +1.000Zr+4 +1.000F- = ZrF+3 log_k 10.1200 +1.000Zr+4 +5.000F- = ZrF5- log_k 34.6000 +1.000Zr+4 +1.000Cl- = ZrCl+3 log_k 1.5900 +1.000Zr+4 +2.000Cl- = ZrCl2+2 log_k 2.1700 +1.000Zr+4 +2.000SO4-2 = Zr(SO4)2 log_k 11.5400 -gamma 0.00 0.00 +1.000Zr+4 +3.000SO4-2 = Zr(SO4)3-2 log_k 14.3000 +1.000Zr+4 +1.000NO3- = ZrNO3+3 log_k 1.5900 +1.000Zr+4 +2.000NO3- = Zr(NO3)2+2 log_k 2.6400 +1.000Zr+4 +4.000CO3-2 = Zr(CO3)4-4 log_k 42.9000 +1.000Zr+4 +2.000H2O -2.000H+ = Zr(OH)2+2 log_k 0.9800 +1.000Zr+4 +6.000H2O -6.000H+ = Zr(OH)6-2 log_k -29.0000 +3.000Zr+4 +4.000H2O -4.000H+ = Zr3(OH)4+8 log_k 0.4000 +3.000Zr+4 +9.000H2O -9.000H+ = Zr3(OH)9+3 log_k 12.1900 +4.000Zr+4 +15.000H2O -15.000H+ = Zr4(OH)15+ log_k 12.5800 +4.000Zr+4 +16.000H2O -16.000H+ = Zr4(OH)16 log_k 8.3900 -gamma 0.00 0.00 +4.000Zr+4 +8.000H2O -8.000H+ = Zr4(OH)8+8 log_k 6.5200 +2.000Ca+2 +1.000Zr+4 +6.000H2O -6.000H+ = Ca2Zr(OH)6+2 log_k -22.6000 +3.000Ca+2 +1.000Zr+4 +6.000H2O -6.000H+ = Ca3Zr(OH)6+4 log_k -23.2000 # Zr(IV) SUPPLEMENTAL DATA # ========================== +1.000Ca+2 +1.000Zr+4 +6.000H2O -6.000H+ = CaZr(OH)6 log_k -24.6000 -gamma 0.00 0.00 # Tc(IV) RECOMMENDED DATA ############################ +1.000TcO(OH)2 +2.000H+ -2.000H2O = TcO+2 log_k 4.0000

NAGRA NAB 12-52 262

+1.000TcO(OH)2 +1.000H+ -1.000H2O = TcO(OH)+ log_k 2.5000 +1.000TcO(OH)2 +1.000H2O -1.000H+ = TcO(OH)3- log_k -10.9000 +1.000TcO(OH)2 +1.000CO3-2 +2.000H+ -1.000H2O = TcCO3(OH)2 log_k 19.3000 -gamma 0.00 0.00 +1.000TcO(OH)2 +1.000H+ +1.000CO3-2 = TcCO3(OH)3- log_k 11.0000 # Pd(II) RECOMMENDED DATA ############################ +1.000Pd+2 +1.000Cl- = PdCl+ log_k 5.1000 +1.000Pd+2 +2.000Cl- = PdCl2 log_k 8.3000 -gamma 0.00 0.00 +1.000Pd+2 +3.000Cl- = PdCl3- log_k 10.9000 +1.000Pd+2 +4.000Cl- = PdCl4-2 log_k 11.7000 +1.000Pd+2 +1.000NH3 = PdNH3+2 log_k 9.6000 +1.000Pd+2 +2.000NH3 = Pd(NH3)2+2 log_k 18.5000 +1.000Pd+2 +3.000NH3 = Pd(NH3)3+2 log_k 26.0000 +1.000Pd+2 +4.000NH3 = Pd(NH3)4+2 log_k 32.8000 +1.000Pd+2 -2.000H+ +2.000H2O = Pd(OH)2 log_k -4.0000 -gamma 0.00 0.00 +1.000Pd+2 -3.000H+ +3.000H2O = Pd(OH)3- log_k -15.5000 +1.000Pd+2 +3.000Cl- +1.000H2O -1.000H+ = PdCl3OH-2 log_k 2.5000 +1.000Pd+2 +2.000Cl- +2.000H2O -2.000H+ = PdCl2(OH)2-2 log_k -7.0000 # Tn(II) RECOMMENDED DATA ############################ +1.000Tn+2 +1.000H2O -1.000H+ = TnOH+ log_k -3.8000 +1.000Tn+2 +3.000H2O -3.000H+ = Tn(OH)3- log_k -17.5000 +3.000Tn+2 +4.000H2O -4.000H+ = Tn3(OH)4+2 log_k -5.6000 +1.000Tn+2 +1.000Cl- = TnCl+ log_k 1.7000 +1.000Tn+2 +3.000Cl- = TnCl3- log_k 2.1000

263 NAGRA NAB 12-52

+1.000Tn+2 +1.000F- = TnF+ log_k 5.0000 +1.000Tn+2 +2.000H2O -2.000H+ = Tn(OH)2 log_k -7.7000 -gamma 0.00 0.00 +1.000Tn+2 +1.000SO4-2 = TnSO4 log_k 2.6000 -gamma 0.00 0.00 +1.000Tn+2 +1.000H2O +1.000Cl- -1.000H+ = TnOHCl log_k -3.1000 -gamma 0.00 0.00 +1.000Tn+2 +2.000Cl- = TnCl2 log_k 2.3600 -gamma 0.00 0.00 # Sn(IV) RECOMMENDED DATA ############################ +1.000Sn(OH)4 +1.000H2O -1.000H+ = Sn(OH)5- log_k -8.0000 +1.000Sn(OH)4 +2.000H2O -2.000H+ = Sn(OH)6-2 log_k -18.4000 # Ra(II) RECOMMENDED DATA ############################ +1.000Ra+2 +1.000OH- = RaOH+ log_k 0.5000 +1.000Ra+2 +1.000Cl- = RaCl+ log_k -0.1000 +1.000Ra+2 +1.000CO3-2 = RaCO3 log_k 2.5000 -gamma 0.00 0.00 +1.000Ra+2 +1.000SO4-2 = RaSO4 log_k 2.7500 -gamma 0.00 0.00 # Eu(III) RECOMMENDED DATA ############################ +1.000Eu+3 +1.000H2O -1.000H+ = EuOH+2 log_k -7.6400 +1.000Eu+3 +2.000H2O -2.000H+ = Eu(OH)2+ log_k -15.1000 +1.000Eu+3 +3.000H2O -3.000H+ = Eu(OH)3 log_k -23.7000 -gamma 0.00 0.00 +1.000Eu+3 +4.000H2O -4.000H+ = Eu(OH)4- log_k -36.2000 +1.000Eu+3 +1.000CO3-2 = EuCO3+ log_k 8.1000 +1.000Eu+3 +2.000CO3-2 = Eu(CO3)2- log_k 12.1000

NAGRA NAB 12-52 264

+1.000Eu+3 +1.000SO4-2 = EuSO4+ log_k 3.9500 +1.000Eu+3 +2.000SO4-2 = Eu(SO4)2- log_k 5.7000 +1.000Eu+3 +1.000F- = EuF+2 log_k 3.8000 +1.000Eu+3 +2.000F- = EuF2+ log_k 6.5000 +1.000Eu+3 +1.000Cl- = EuCl+2 log_k 1.1000 +1.000Eu+3 +2.000Cl- = EuCl2+ log_k 1.5000 +1.000Eu+3 +1.000SiO(OH)3- = EuSiO(OH)3+2 log_k 8.1000 # Th(IV) RECOMMENDED DATA ############################ +1.000Th+4 +1.000H2O -1.000H+ = ThOH+3 log_k -2.5000 +1.000Th+4 +4.000H2O -4.000H+ = Th(OH)4 log_k -17.4000 -gamma 0.00 0.00 +1.000Th+4 +1.000F- = ThF+3 log_k 8.8700 +1.000Th+4 +2.000F- = ThF2+2 log_k 15.6300 +1.000Th+4 +3.000F- = ThF3+ log_k 20.6700 +1.000Th+4 +4.000F- = ThF4 log_k 25.5800 -gamma 0.00 0.00 +1.000Th+4 +5.000CO3-2 = Th(CO3)5-6 log_k 31.0000 +1.000Th+4 +2.000SO4-2 = Th(SO4)2 log_k 9.6900 -gamma 0.00 0.00 +1.000Th+4 +3.000SO4-2 = Th(SO4)3-2 log_k 10.7480 +1.000Th+4 +2.000H2O -2.000H+ = Th(OH)2+2 log_k -6.2000 +2.000Th+4 +2.000H2O -2.000H+ = Th2(OH)2+6 log_k -5.9000 +2.000Th+4 +3.000H2O -3.000H+ = Th2(OH)3+5 log_k -6.8000 +4.000Th+4 +8.000H2O -8.000H+ = Th4(OH)8+8 log_k -20.4000 +4.000Th+4 +12.000H2O -12.000H+ = Th4(OH)12+4 log_k -26.6000 +6.000Th+4 +14.000H2O -14.000H+ = Th6(OH)14+10 log_k -36.8000 +6.000Th+4 +15.000H2O -15.000H+ = Th6(OH)15+9 log_k -36.8000

265 NAGRA NAB 12-52

+1.000Th+4 +1.000Cl- = ThCl+3 log_k 1.7000 +1.000Th+4 +1.000IO3- = ThIO3+3 log_k 4.1400 +1.000Th+4 +2.000IO3- = Th(IO3)2+2 log_k 6.9700 +1.000Th+4 +3.000IO3- = Th(IO3)3+ log_k 9.8700 +1.000Th+4 +1.000SO4-2 = ThSO4+2 log_k 6.1700 +1.000Th+4 +1.000NO3- = ThNO3+3 log_k 1.3000 +1.000Th+4 +2.000NO3- = Th(NO3)2+2 log_k 2.3000 +1.000Th+4 +1.000H3PO4 -1.000H+ = ThH2PO4+3 log_k 3.4500 +1.000Th+4 +1.000H3PO4 = ThH3PO4+4 log_k 1.8900 +1.000Th+4 +2.000H3PO4 -2.000H+ = Th(H2PO4)2+2 log_k 6.2000 +1.000Th+4 +2.000H3PO4 -1.000H+ = Th(H3PO4)(H2PO4)+3 log_k 5.4200 +1.000Th+4 +1.000OH- +4.000CO3-2 = ThOH(CO3)4-5 log_k 35.6000 +1.000Th+4 +2.000OH- +2.000CO3-2 = Th(OH)2(CO3)2-2 log_k 36.8000 +1.000Th+4 +4.000OH- +1.000CO3-2 = Th(OH)4CO3-2 log_k 40.4000 +1.000Th+4 +1.000SCN- = ThSCN+3 log_k 2.0000 +1.000Th+4 +2.000SCN- = Th(SCN)2+2 log_k 3.4000 +4.000Ca+2 +1.000Th+4 +8.000H2O -8.000H+ = Ca4Th(OH)8+4 log_k -62.4000 # Th(IV) SUPPLEMENTAL DATA # ========================== +1.000Th+4 +6.000F- = ThF6-2 log_k 29.2300 +1.000Th+4 +2.000OH- +1.000CO3-2 = Th(OH)2CO3 log_k 30.5000 -gamma 0.00 0.00 +1.000Th+4 +3.000OH- +1.000CO3-2 = Th(OH)3CO3- log_k 38.3000 +1.000Th+4 +3.000Si(OH)4 +3.000H2O -6.000H+ = Th(OH)3(SiO(OH)3)3-2 log_k -27.8000 # U(IV) RECOMMENDED DATA ############################ +1.000U+4 +1.000H2O -1.000H+ = UOH+3 log_k -0.5400

NAGRA NAB 12-52 266

+1.000U+4 +4.000H2O -4.000H+ = U(OH)4 log_k -10.0000 -gamma 0.00 0.00 +1.000U+4 +1.000F- = UF+3 log_k 9.4200 +1.000U+4 +2.000F- = UF2+2 log_k 16.5600 +1.000U+4 +3.000F- = UF3+ log_k 21.8900 +1.000U+4 +4.000F- = UF4 log_k 26.3400 -gamma 0.00 0.00 +1.000U+4 +5.000F- = UF5- log_k 27.7300 +1.000U+4 +6.000F- = UF6-2 log_k 29.8000 +1.000U+4 +1.000Cl- = UCl+3 log_k 1.7200 +1.000U+4 +1.000SO4-2 = USO4+2 log_k 6.5800 +1.000U+4 +2.000SO4-2 = U(SO4)2 log_k 10.5100 -gamma 0.00 0.00 +1.000U+4 +1.000NO3- = UNO3+3 log_k 1.4700 +1.000U+4 +2.000NO3- = U(NO3)2+2 log_k 2.3000 +1.000U+4 +4.000CO3-2 = U(CO3)4-4 log_k 35.2200 +1.000U+4 +5.000CO3-2 = U(CO3)5-6 log_k 34.1000 +1.000U+4 +1.000I- = UI+3 log_k 1.2500 +1.000U+4 +1.000SCN- = USCN+3 log_k 2.9700 +1.000U+4 +2.000SCN- = U(SCN)2+2 log_k 4.2600 # U(IV) SUPPLEMENTAL DATA # ========================== +1.000U+4 +2.000H2O -2.000H+ = U(OH)2+2 log_k -1.1000 +1.000U+4 +3.000H2O -3.000H+ = U(OH)3+ log_k -4.7000 +1.000U+4 +1.000CO3-2 +3.000H2O -3.000H+ = UCO3(OH)3- log_k 4.0000 # U(V) RECOMMENDED DATA ############################ +1.000UO2+ +3.000CO3-2 = UO2(CO3)3-5 log_k 6.9500

267 NAGRA NAB 12-52

# U(VI) RECOMMENDED DATA ############################ +1.000UO2+2 +1.000H2O -1.000H+ = UO2OH+ log_k -5.2500 +1.000UO2+2 +2.000H2O -2.000H+ = UO2(OH)2 log_k -12.1500 -gamma 0.00 0.00 +1.000UO2+2 +3.000H2O -3.000H+ = UO2(OH)3- log_k -20.2500 +1.000UO2+2 +4.000H2O -4.000H+ = UO2(OH)4-2 log_k -32.4000 +2.000UO2+2 +1.000H2O -1.000H+ = (UO2)2OH+3 log_k -2.7000 +2.000UO2+2 +2.000H2O -2.000H+ = (UO2)2(OH)2+2 log_k -5.6200 +3.000UO2+2 +4.000H2O -4.000H+ = (UO2)3(OH)4+2 log_k -11.9000 +3.000UO2+2 +5.000H2O -5.000H+ = (UO2)3(OH)5+ log_k -15.5500 +3.000UO2+2 +7.000H2O -7.000H+ = (UO2)3(OH)7- log_k -32.2000 +4.000UO2+2 +7.000H2O -7.000H+ = (UO2)4(OH)7+ log_k -21.9000 +1.000UO2+2 +1.000F- = UO2F+ log_k 5.1600 +1.000UO2+2 +2.000F- = UO2F2 log_k 8.8300 -gamma 0.00 0.00 +1.000UO2+2 +3.000F- = UO2F3- log_k 10.9000 +1.000UO2+2 +4.000F- = UO2F4-2 log_k 11.8400 +1.000UO2+2 +1.000Cl- = UO2Cl+ log_k 0.1700 +1.000UO2+2 +2.000Cl- = UO2Cl2 log_k -1.1000 -gamma 0.00 0.00 +1.000UO2+2 +1.000SO4-2 = UO2SO4 log_k 3.1500 -gamma 0.00 0.00 +1.000UO2+2 +2.000SO4-2 = UO2(SO4)2-2 log_k 4.1400 +1.000UO2+2 +1.000NO3- = UO2NO3+ log_k 0.3000 +1.000UO2+2 +1.000PO4-3 = UO2PO4- log_k 13.2300 +1.000UO2+2 +1.000HPO4-2 = UO2HPO4 log_k 7.2400 -gamma 0.00 0.00 +1.000UO2+2 +1.000H3PO4 -1.000H+ = UO2H2PO4+ log_k 1.1200

NAGRA NAB 12-52 268

+1.000UO2+2 +1.000H3PO4 = UO2H3PO4+2 log_k 0.7600 +1.000UO2+2 +2.000H3PO4 -2.000H+ = UO2(H2PO4)2 log_k 0.6400 -gamma 0.00 0.00 +1.000UO2+2 +1.000CO3-2 = UO2CO3 log_k 9.9400 -gamma 0.00 0.00 +1.000UO2+2 +2.000CO3-2 = UO2(CO3)2-2 log_k 16.6100 +1.000UO2+2 +3.000CO3-2 = UO2(CO3)3-4 log_k 21.8400 +3.000UO2+2 +6.000CO3-2 = (UO2)3(CO3)6-6 log_k 54.0000 +2.000UO2+2 +3.000H2O -3.000H+ +1.000CO3-2 = (UO2)2CO3(OH)3- log_k -0.8600 +1.000UO2+2 +2.000H3PO4 -1.000H+ = UO2H2PO4H3PO4+ log_k 1.6500 +3.000UO2+2 +1.000CO3-2 +3.000H2O -3.000H+ = (UO2)3O(OH)2HCO3+ log_k 0.6600 +1.000UO2+2 +1.000IO3- = UO2IO3+ log_k 2.0000 +1.000UO2+2 +2.000IO3- = UO2(IO3)2 log_k 3.5900 -gamma 0.00 0.00 +1.000UO2+2 +3.000SO4-2 = UO2(SO4)3-4 log_k 3.0200 +1.000UO2+2 +1.000HAsO4-2 = UO2HAsO4 log_k 7.1600 -gamma 0.00 0.00 +1.000UO2+2 +1.000H3AsO4 -1.000H+ = UO2H2AsO4+ log_k 1.3400 +1.000UO2+2 +2.000H3AsO4 -2.000H+ = UO2(H2AsO4)2 log_k 0.2900 -gamma 0.00 0.00 +1.000UO2+2 +1.000CO3-2 +1.000F- = UO2CO3F- log_k 13.7500 +1.000UO2+2 +1.000CO3-2 +2.000F- = UO2CO3F2-2 log_k 15.5700 +1.000UO2+2 +1.000CO3-2 +3.000F- = UO2CO3F3-3 log_k 16.3800 +1.000UO2+2 +1.000SiO(OH)3- = UO2SiO(OH)3+ log_k 7.8000 +1.000UO2+2 +1.000SCN- = UO2SCN+ log_k 1.4000 +1.000UO2+2 +2.000SCN- = UO2(SCN)2 log_k 1.2400 -gamma 0.00 0.00 +1.000UO2+2 +3.000SCN- = UO2(SCN)3- log_k 2.1000 # U(VI) SUPPLEMENTAL DATA # ==========================

269 NAGRA NAB 12-52

+1.000Mg+2 +1.000UO2+2 +3.000CO3-2 = MgUO2(CO3)3-2 log_k 26.1100 +1.000Ca+2 +1.000UO2+2 +3.000CO3-2 = CaUO2(CO3)3-2 log_k 27.1800 +2.000Ca+2 +1.000UO2+2 +3.000CO3-2 = Ca2UO2(CO3)3 log_k 29.2200 -gamma 0.00 0.00 +1.000Sr+2 +1.000UO2+2 +3.000CO3-2 = SrUO2(CO3)3-2 log_k 26.8600 +1.000Ba+2 +1.000UO2+2 +3.000CO3-2 = BaUO2(CO3)3-2 log_k 26.6800 +2.000Ba+2 +1.000UO2+2 +3.000CO3-2 = Ba2UO2(CO3)3 log_k 29.7500 -gamma 0.00 0.00 # Np(III) RECOMMENDED DATA ############################ +1.000Np+3 +1.000H2O -1.000H+ = NpOH+2 log_k -6.8000 # Np(III) SUPPLEMENTAL DATA # ========================== +1.000Np+3 +2.000H2O -2.000H+ = Np(OH)2+ log_k -14.7000 +1.000Np+3 +3.000H2O -3.000H+ = Np(OH)3 log_k -25.8000 -gamma 0.00 0.00 +1.000Np+3 +1.000F- = NpF+2 log_k 3.4000 +1.000Np+3 +2.000F- = NpF2+ log_k 5.8000 +1.000Np+3 +1.000Cl- = NpCl+2 log_k 0.2400 +1.000Np+3 +2.000Cl- = NpCl2+ log_k -0.7400 +1.000Np+3 +1.000SO4-2 = NpSO4+ log_k 3.3000 +1.000Np+3 +2.000SO4-2 = Np(SO4)2- log_k 3.7000 +1.000Np+3 +1.000CO3-2 = NpCO3+ log_k 8.0000 +1.000Np+3 +2.000CO3-2 = Np(CO3)2- log_k 12.9000 +1.000Np+3 +3.000CO3-2 = Np(CO3)3-3 log_k 15.0000 +1.000Np+3 +1.000SiO(OH)3- = NpSiO(OH)3+2 log_k 8.1000 # Np(IV) RECOMMENDED DATA ############################

NAGRA NAB 12-52 270

+1.000Np+4 +1.000H2O -1.000H+ = NpOH+3 log_k 0.5500 +1.000Np+4 +4.000H2O -4.000H+ = Np(OH)4 log_k -8.3000 -gamma 0.00 0.00 +1.000Np+4 +1.000F- = NpF+3 log_k 8.9600 +1.000Np+4 +2.000F- = NpF2+2 log_k 15.7000 +1.000Np+4 +1.000Cl- = NpCl+3 log_k 1.5000 +1.000Np+4 +1.000SO4-2 = NpSO4+2 log_k 6.8500 +1.000Np+4 +2.000SO4-2 = Np(SO4)2 log_k 11.0500 -gamma 0.00 0.00 +1.000Np+4 +1.000NO3- = NpNO3+3 log_k 1.9000 +1.000Np+4 +4.000CO3-2 = Np(CO3)4-4 log_k 38.9000 +1.000Np+4 +5.000CO3-2 = Np(CO3)5-6 log_k 37.8000 +1.000Np+4 +2.000H2O -2.000H+ = Np(OH)2+2 log_k 0.3500 +1.000Np+4 +1.000I- = NpI+3 log_k 1.5000 +1.000Np+4 +1.000SCN- = NpSCN+3 log_k 3.0000 +1.000Np+4 +2.000SCN- = Np(SCN)2+2 log_k 4.1000 +1.000Np+4 +3.000SCN- = Np(SCN)3+ log_k 4.8000 # Np(IV) SUPPLEMENTAL DATA # ========================== +1.000Np+4 +3.000H2O -3.000H+ = Np(OH)3+ log_k -2.8000 +1.000Np+4 +1.000CO3-2 +3.000H2O -3.000H+ = NpCO3(OH)3- log_k 2.0000 +1.000Np+4 +1.000SiO(OH)3- = NpSiO(OH)3+3 log_k 11.2000 # Np(V) RECOMMENDED DATA ############################ +1.000NpO2+ +1.000H2O -1.000H+ = NpO2(OH) log_k -11.3000 -gamma 0.00 0.00 +1.000NpO2+ +2.000H2O -2.000H+ = NpO2(OH)2- log_k -23.6000 +1.000NpO2+ +1.000F- = NpO2F

271 NAGRA NAB 12-52

log_k 1.2000 -gamma 0.00 0.00 +1.000NpO2+ +1.000SO4-2 = NpO2SO4- log_k 0.4400 +1.000NpO2+ +1.000HPO4-2 = NpO2HPO4- log_k 2.9500 +1.000NpO2+ +1.000CO3-2 = NpO2CO3- log_k 4.9600 +1.000NpO2+ +2.000CO3-2 = NpO2(CO3)2-3 log_k 6.5300 +1.000NpO2+ +3.000CO3-2 = NpO2(CO3)3-5 log_k 5.5000 +1.000NpO2+ +2.000CO3-2 +1.000H2O -1.000H+ = NpO2(CO3)2OH-4 log_k -5.3000 +1.000NpO2+ +1.000IO3- = NpO2IO3 log_k 0.5000 -gamma 0.00 0.00 # Np(V) SUPPLEMENTAL DATA # ========================== +1.000NpO2+ +1.000SiO(OH)3- = NpO2SiO(OH)3 log_k 7.0000 -gamma 0.00 0.00 +1.000NpO2+ +1.000SCN- = NpO2SCN log_k 0.0800 -gamma 0.00 0.00 # Np(VI) RECOMMENDED DATA ############################ +1.000NpO2+2 +1.000H2O -1.000H+ = NpO2OH+ log_k -5.1000 +2.000NpO2+2 +2.000H2O -2.000H+ = (NpO2)2(OH)2+2 log_k -6.2700 +3.000NpO2+2 +5.000H2O -5.000H+ = (NpO2)3(OH)5+ log_k -17.1200 +1.000NpO2+2 +1.000F- = NpO2F+ log_k 4.5700 +1.000NpO2+2 +2.000F- = NpO2F2 log_k 7.6000 -gamma 0.00 0.00 +1.000NpO2+2 +1.000Cl- = NpO2Cl+ log_k 0.4000 +1.000NpO2+2 +1.000SO4-2 = NpO2SO4 log_k 3.2800 -gamma 0.00 0.00 +1.000NpO2+2 +2.000SO4-2 = NpO2(SO4)2-2 log_k 4.7000 +1.000NpO2+2 +1.000CO3-2 = NpO2CO3 log_k 9.3200 -gamma 0.00 0.00 +1.000NpO2+2 +2.000CO3-2 = NpO2(CO3)2-2

NAGRA NAB 12-52 272

log_k 16.5200 +1.000NpO2+2 +3.000CO3-2 = NpO2(CO3)3-4 log_k 19.3700 +3.000NpO2+2 +6.000CO3-2 = (NpO2)3(CO3)6-6 log_k 49.8400 +2.000NpO2+2 +1.000CO3-2 +3.000H2O -3.000H+ = (NpO2)2CO3(OH)3- log_k -2.8700 +1.000NpO2+2 +1.000HPO4-2 = NpO2HPO4 log_k 6.2000 -gamma 0.00 0.00 +1.000NpO2+2 +1.000H2PO4- = NpO2H2PO4+ log_k 3.3200 +1.000NpO2+2 +2.000HPO4-2 = NpO2(HPO4)2-2 log_k 9.5000 +1.000NpO2+2 +1.000IO3- = NpO2IO3+ log_k 1.2000 # Np(VI) SUPPLEMENTAL DATA # ========================== +1.000NpO2+2 +3.000H2O -3.000H+ = NpO2(OH)3- log_k -20.0000 +1.000NpO2+2 +4.000H2O -4.000H+ = NpO2(OH)4-2 log_k -32.0000 +1.000NpO2+2 +1.000SiO(OH)3- = NpO2SiO(OH)3+ log_k 7.2000 +1.000NpO2+2 +1.000SiO2(OH)2-2 = NpO2SiO2(OH)2 log_k 16.5000 -gamma 0.00 0.00 # Pu(III) RECOMMENDED DATA ############################ +1.000Pu+3 +1.000H2O -1.000H+ = PuOH+2 log_k -6.9000 +1.000Pu+3 +1.000SO4-2 = PuSO4+ log_k 3.9000 +1.000Pu+3 +2.000SO4-2 = Pu(SO4)2- log_k 5.7000 +1.000Pu+3 +1.000SCN- = PuSCN+2 log_k 1.3000 # Pu(III) SUPPLEMENTAL DATA # ========================== +1.000Pu+3 +2.000H2O -2.000H+ = Pu(OH)2+ log_k -14.8000 +1.000Pu+3 +3.000H2O -3.000H+ = Pu(OH)3 log_k -25.9000 -gamma 0.00 0.00 +1.000Pu+3 +1.000F- = PuF+2 log_k 3.4000 +1.000Pu+3 +2.000F- = PuF2+

273 NAGRA NAB 12-52

log_k 5.8000 +1.000Pu+3 +1.000Cl- = PuCl+2 log_k 1.2000 +1.000Pu+3 +1.000CO3-2 = PuCO3+ log_k 8.0000 +1.000Pu+3 +2.000CO3-2 = Pu(CO3)2- log_k 12.9000 +1.000Pu+3 +3.000CO3-2 = Pu(CO3)3-3 log_k 15.0000 +1.000Pu+3 +1.000SiO(OH)3- = PuSiO(OH)3+2 log_k 8.1000 # Pu(IV) RECOMMENDED DATA ############################ +1.000Pu+4 +1.000H2O -1.000H+ = PuOH+3 log_k 0.0000 +1.000Pu+4 +4.000H2O -4.000H+ = Pu(OH)4 log_k -9.3000 -gamma 0.00 0.00 +1.000Pu+4 +1.000F- = PuF+3 log_k 8.8400 +1.000Pu+4 +2.000F- = PuF2+2 log_k 15.7000 +1.000Pu+4 +1.000Cl- = PuCl+3 log_k 1.8000 +1.000Pu+4 +1.000SO4-2 = PuSO4+2 log_k 6.8900 +1.000Pu+4 +2.000SO4-2 = Pu(SO4)2 log_k 11.1400 -gamma 0.00 0.00 +1.000Pu+4 +1.000NO3- = PuNO3+3 log_k 1.9500 +1.000Pu+4 +1.000H3PO4 = PuH3PO4+4 log_k 2.4000 +1.000Pu+4 +4.000CO3-2 = Pu(CO3)4-4 log_k 37.0000 +1.000Pu+4 +5.000CO3-2 = Pu(CO3)5-6 log_k 35.6500 +1.000Pu+4 +2.000H2O -2.000H+ = Pu(OH)2+2 log_k -1.2000 +1.000Pu+4 +3.000H2O -3.000H+ = Pu(OH)3+ log_k -3.1000 # Pu(IV) SUPPLEMENTAL DATA # ========================== +1.000Pu+4 +1.000SiO(OH)3- = PuSiO(OH)3+3 log_k 11.8000 +4.000Ca+2 +1.000Pu+4 +8.000H2O -8.000H+ = Ca4Pu(OH)8+4 log_k -55.7000 +1.000Pu+4 +1.000CO3-2 +3.000H2O -3.000H+ = PuCO3(OH)3- log_k 6.0000

NAGRA NAB 12-52 274

# Pu(V) RECOMMENDED DATA ############################ +1.000PuO2+ +1.000H2O -1.000H+ = PuO2OH log_k -9.7300 -gamma 0.00 0.00 +1.000PuO2+ +1.000CO3-2 = PuO2CO3- log_k 5.1200 +1.000PuO2+ +3.000CO3-2 = PuO2(CO3)3-5 log_k 5.0300 # Pu(VI) RECOMMENDED DATA ############################ +1.000PuO2+2 +1.000H2O -1.000H+ = PuO2OH+ log_k -5.5000 +1.000PuO2+2 +2.000H2O -2.000H+ = PuO2(OH)2 log_k -13.2000 -gamma 0.00 0.00 +2.000PuO2+2 +2.000H2O -2.000H+ = (PuO2)2(OH)2+2 log_k -7.5000 +1.000PuO2+2 +1.000F- = PuO2F+ log_k 4.5600 +1.000PuO2+2 +2.000F- = PuO2F2 log_k 7.2500 -gamma 0.00 0.00 +1.000PuO2+2 +1.000Cl- = PuO2Cl+ log_k 0.2300 +1.000PuO2+2 +2.000Cl- = PuO2Cl2 log_k -1.1500 -gamma 0.00 0.00 +1.000PuO2+2 +1.000SO4-2 = PuO2SO4 log_k 3.3800 -gamma 0.00 0.00 +1.000PuO2+2 +2.000SO4-2 = PuO2(SO4)2-2 log_k 4.4000 +1.000PuO2+2 +1.000CO3-2 = PuO2CO3 log_k 9.5000 -gamma 0.00 0.00 +1.000PuO2+2 +2.000CO3-2 = PuO2(CO3)2-2 log_k 14.7000 +1.000PuO2+2 +3.000CO3-2 = PuO2(CO3)3-4 log_k 18.0000 # Pu(VI) SUPPLEMENTAL DATA # ========================== +1.000PuO2+2 +1.000SiO(OH)3- = PuO2SiO(OH)3+ log_k 6.0000 +1.000PuO2+2 +1.000SiO2(OH)2-2 = PuO2SiO2(OH)2 log_k 12.6000 -gamma 0.00 0.00

275 NAGRA NAB 12-52

# RECOMMENDED DATA # U(VI) # Np(VI) Mixed # Pu(VI) ############################ +2.000UO2+2 +1.000NpO2+2 +6.000CO3-2 = (UO2)2NpO2(CO3)6-6 log_k 53.5900 +2.000UO2+2 +1.000PuO2+2 +6.000CO3-2 = (UO2)2PuO2(CO3)6-6 log_k 52.7000 # Am(III) RECOMMENDED DATA ############################ +1.000Am+3 +1.000H2O -1.000H+ = AmOH+2 log_k -7.2000 +1.000Am+3 +2.000H2O -2.000H+ = Am(OH)2+ log_k -15.1000 +1.000Am+3 +3.000H2O -3.000H+ = Am(OH)3 log_k -26.2000 -gamma 0.00 0.00 +1.000Am+3 +1.000F- = AmF+2 log_k 3.4000 +1.000Am+3 +2.000F- = AmF2+ log_k 5.8000 +1.000Am+3 +1.000Cl- = AmCl+2 log_k 0.2400 +1.000Am+3 +1.000SO4-2 = AmSO4+ log_k 3.3000 +1.000Am+3 +2.000SO4-2 = Am(SO4)2- log_k 3.7000 +1.000Am+3 +1.000NO3- = AmNO3+2 log_k 1.3300 +1.000Am+3 +1.000H2PO4- = AmH2PO4+2 log_k 3.0000 +1.000Am+3 +1.000CO3-2 = AmCO3+ log_k 8.0000 +1.000Am+3 +2.000CO3-2 = Am(CO3)2- log_k 12.9000 +1.000Am+3 +3.000CO3-2 = Am(CO3)3-3 log_k 15.0000 +1.000Am+3 +1.000SiO(OH)3- = AmSiO(OH)3+2 log_k 8.1000 +1.000Am+3 +2.000Cl- = AmCl2+ log_k -0.7400 +1.000Am+3 +1.000HCO3- = AmHCO3+2 log_k 3.1000 +1.000Am+3 +1.000SCN- = AmSCN+2 log_k 1.3000 # Am(III) SUPPLEMENTAL DATA # ==========================

NAGRA NAB 12-52 276

+1.000Ca+2 +1.000Am+3 +3.000H2O -3.000H+ = CaAm(OH)3+2 log_k -26.3000 +2.000Ca+2 +1.000Am+3 +4.000H2O -4.000H+ = Ca2Am(OH)4+3 log_k -37.2000 +3.000Ca+2 +1.000Am+3 +6.000H2O -6.000H+ = Ca3Am(OH)6+3 log_k -60.7000 # Am(V) RECOMMENDED DATA ############################ +1.000AmO2+ +1.000H2O -1.000H+ = AmO2OH log_k -11.3000 -gamma 0.00 0.00 +1.000AmO2+ +2.000H2O -2.000H+ = AmO2(OH)2- log_k -23.6000 +1.000AmO2+ +1.000CO3-2 = AmO2CO3- log_k 5.1000 +1.000AmO2+ +2.000CO3-2 = AmO2(CO3)2-3 log_k 6.7000 +1.000AmO2+ +3.000CO3-2 = AmO2(CO3)3-5 log_k 5.1000 # Cm(III) RECOMMENDED DATA ############################ +1.000Cm+3 +1.000H2O -1.000H+ = CmOH+2 log_k -7.2000 +1.000Cm+3 +2.000H2O -2.000H+ = Cm(OH)2+ log_k -15.1000 +1.000Cm+3 +3.000H2O -3.000H+ = Cm(OH)3 log_k -26.2000 -gamma 0.00 0.00 +1.000Cm+3 +1.000F- = CmF+2 log_k 3.4000 +1.000Cm+3 +2.000F- = CmF2+ log_k 5.8000 +1.000Cm+3 +1.000Cl- = CmCl+2 log_k 0.2400 +1.000Cm+3 +2.000Cl- = CmCl2+ log_k -0.7400 +1.000Cm+3 +1.000SO4-2 = CmSO4+ log_k 3.3000 +1.000Cm+3 +2.000SO4-2 = Cm(SO4)2- log_k 3.7000 +1.000Cm+3 +1.000NO3- = CmNO3+2 log_k 1.3300 +1.000Cm+3 +1.000H2PO4- = CmH2PO4+2 log_k 3.0000 +1.000Cm+3 +1.000CO3-2 = CmCO3+ log_k 8.0000 +1.000Cm+3 +2.000CO3-2 = Cm(CO3)2- log_k 12.9000

277 NAGRA NAB 12-52

+1.000Cm+3 +3.000CO3-2 = Cm(CO3)3-3 log_k 15.0000 +1.000Cm+3 +1.000HCO3- = CmHCO3+2 log_k 3.1000 +1.000Cm+3 +1.000SiO(OH)3- = CmSiO(OH)3+2 log_k 8.1000 +1.000Cm+3 +1.000SCN- = CmSCN+2 log_k 1.3000 # Cm(III) SUPPLEMENTAL DATA # ========================== +1.000Ca+2 +1.000Cm+3 +3.000H2O -3.000H+ = CaCm(OH)3+2 log_k -26.3000 +2.000Ca+2 +1.000Cm+3 +4.000H2O -4.000H+ = Ca2Cm(OH)4+3 log_k -37.2000 +3.000Ca+2 +1.000Cm+3 +6.000H2O -6.000H+ = Ca3Cm(OH)6+3 log_k -60.7000 PHASES # PMATCH MINERALS # Minerals RECOMMENDED DATA ############################ Anhydrite CaSO4 = +1.000Ca+2 +1.000SO4-2 log_k -4.3575 Aragonite CaCO3 = +1.000Ca+2 -1.000H+ +1.000HCO3- log_k 1.9928 As(cr) As = +1.000HAsO4-2 +7.000H+ +5.000e- -4.000H2O log_k -40.9892 Barite BaSO4 = +1.000Ba+2 +1.000SO4-2 log_k -9.9704 Brucite Mg(OH)2 = +1.000Mg+2 +2.000H2O -2.000H+ log_k 16.8400 Calcite CaCO3 = +1.000Ca+2 -1.000H+ +1.000HCO3- log_k 1.8490 Celestite SrSO4 = +1.000Sr+2 +1.000SO4-2 log_k -6.6319 Dolomite(dis) CaMg(CO3)2 = +1.000Ca+2 +1.000Mg+2 -2.000H+ +2.000HCO3- log_k 4.1180 Dolomite(ord) CaMg(CO3)2 = +1.000Ca+2 +1.000Mg+2 -2.000H+ +2.000HCO3- log_k 3.5680

NAGRA NAB 12-52 278

Fe(cr) Fe = +1.000Fe+2 +2.000e- log_k 13.8226 Fluorite CaF2 = +1.000Ca+2 +2.000F- log_k -10.5997 Goethite FeOOH = +2.000H2O -3.000H+ +1.000Fe+3 log_k -1.0000 Graphite C = +1.000HCO3- +5.000H+ +4.000e- -3.000H2O log_k -21.8192 Gypsum CaSO4:2H2O = +1.000Ca+2 +1.000SO4-2 +2.000H2O log_k -4.5809 Hausmannite MnMn2O4 = +3.000Mn+2 +4.000H2O -8.000H+ -2.000e- log_k 61.0300 Manganite MnOOH = +1.000Mn+2 +2.000H2O -3.000H+ -1.000e- log_k 25.3400 Melanterite FeSO4:7H2O = +1.000Fe+2 +1.000SO4-2 +7.000H2O log_k -2.2093 Mo(cr) Mo = +1.000MoO4-2 +8.000H+ +6.000e- -4.000H2O log_k 19.6670 # bug: log_k entered manually Tugarinovite MoO2 = +1.000MoO4-2 +4.000H+ +2.000e- -2.000H2O log_k 29.9560 # bug: log_k entered manually Molybdite MoO3 = +1.000MoO4-2 +2.000H+ -1.000H2O log_k 12.0550 # bug: log_k entered manually Nb2O5(cr) Nb2O5 = +2.000NbO3- +2.000H+ -1.000H2O log_k 24.3410 # bug: log_k entered manually NbO2(cr) NbO2 = +1.000NbO3- +2.000H+ +1.000e- -1.000H2O log_k 7.9780 # bug: log_k entered manually Portlandite Ca(OH)2 = +1.000Ca+2 +2.000H2O -2.000H+ log_k 22.8000 Pyrochroite Mn(OH)2 = +1.000Mn+2 +2.000H2O -2.000H+ log_k 15.2000 Pyrolusite MnO2 = +1.000Mn+2 +2.000H2O -4.000H+ -2.000e- log_k 41.3800

279 NAGRA NAB 12-52

Rhodochrosite MnCO3 = +1.000Mn+2 +1.000HCO3- -1.000H+ log_k -0.8011 Rhodochrosite(syn) MnCO3 = +1.000Mn+2 +1.000HCO3- -1.000H+ log_k -0.0611 Siderite FeCO3 = +1.000Fe+2 +1.000HCO3- -1.000H+ log_k -0.5612 FeCO3(pr) FeCO3 = +1.000Fe+2 +1.000HCO3- -1.000H+ log_k -0.1211 Strontianite SrCO3 = +1.000Sr+2 -1.000H+ +1.000HCO3- log_k 1.0583 Witherite BaCO3 = +1.000Ba+2 -1.000H+ +1.000HCO3- log_k 1.7672 Hematite Fe2O3 = +3.000H2O -6.000H+ +2.000Fe+3 log_k 1.1200 Pyrite FeS2 = +1.000Fe+2 +2.000HS- -2.000H+ -2.000e- log_k -18.5000 Troilite FeS = +1.000Fe+2 +1.000HS- -1.000H+ log_k -5.3100 Magnesite MgCO3 = +1.000Mg+2 -1.000H+ +1.000HCO3- log_k 2.0410 S(rhomb) S = +1.000HS- -1.000H+ -2.000e- log_k -2.1440 Fe(OH)3(am) Fe(OH)3 = +3.000H2O -3.000H+ +1.000Fe+3 log_k 5.0000 Fe(OH)3(mic) Fe(OH)3 = +3.000H2O -3.000H+ +1.000Fe+3 log_k 3.0000 Magnetite FeFe2O4 = +1.000Fe+2 +4.000H2O -8.000H+ +2.000Fe+3 log_k 10.0200 Gibbsite Al(OH)3 = +1.000Al+3 +3.000H2O -3.000H+ log_k 7.7559 # Si(IV) RECOMMENDED DATA ############################ Quartz SiO2 = +1.000Si(OH)4 -2.000H2O log_k -3.7460 SiO2(am)

NAGRA NAB 12-52 280

SiO2 = +1.000Si(OH)4 -2.000H2O log_k -2.7140 Kaolinite Al2Si2O5(OH)4 = +2.000Al+3 +2.000Si(OH)4 +1.000H2O -6.000H+ log_k 7.4350 # Ni(II) RECOMMENDED DATA ############################ NiCO3(cr) NiCO3 = +1.000Ni+2 +1.000CO3-2 log_k -11.0000 Ni(OH)2(cr, beta) Ni(OH)2 = +1.000Ni+2 +2.000H2O -2.000H+ log_k 11.0200 NiO(cr) NiO = +1.000Ni+2 +1.000H2O -2.000H+ log_k 12.4800 NiCO3:5.5H2O(s) NiCO3:5.5H2O = +1.000Ni+2 +1.000CO3-2 +5.500H2O log_k -7.5300 Ni3(AsO4)2:8H2O(s) Ni3(AsO4)2:8H2O = +3.000Ni+2 +2.000AsO4-3 +8.000H2O log_k -28.1000 # Se(-II) SUPPLEMENTAL DATA # ========================== MnSe(s) MnSe = +1.000Mn+2 +1.000Se-2 log_k -16.0000 # Se(IV) RECOMMENDED DATA ############################ Se(cr) Se = +1.000SeO3-2 +6.000H+ +4.000e- -3.000H2O log_k -61.1500 NiSeO3:2H2O(cr) NiSeO3:2H2O = +1.000Ni+2 +1.000SeO3-2 +2.000H2O log_k -5.8000 MnSeO3:2H2O(cr) MnSeO3:2H2O = +1.000Mn+2 +1.000SeO3-2 +2.000H2O log_k -7.6000 MgSeO3:6H2O(cr) MgSeO3:6H2O = +1.000Mg+2 +1.000SeO3-2 +6.000H2O log_k -5.8200 CaSeO3:H2O(cr) CaSeO3:H2O = +1.000Ca+2 +1.000SeO3-2 +1.000H2O log_k -6.4000 SrSeO3(cr) SrSeO3 = +1.000Sr+2 +1.000SeO3-2 log_k -6.3000

281 NAGRA NAB 12-52

BaSeO3(cr) BaSeO3 = +1.000Ba+2 +1.000SeO3-2 log_k -6.5000 # Se(VI) RECOMMENDED DATA ############################ BaSeO4(cr) BaSeO4 = +1.000Ba+2 +1.000SeO4-2 log_k -7.5600 # Zr(IV) RECOMMENDED DATA ############################ Baddeleyite ZrO2 = +1.000Zr+4 +2.000H2O -4.000H+ log_k -7.0000 Zr(OH)4(am,fr) Zr(OH)4 = +1.000Zr+4 +4.000H2O -4.000H+ log_k -3.2400 # Zr(IV) SUPPLEMENTAL DATA # ========================== Zr(HPO4)2:H2O(cr) Zr(HPO4)2:H2O = +1.000Zr+4 +2.000H3PO4 +1.000H2O -4.000H+ log_k -22.8000 # Tc(IV) RECOMMENDED DATA ############################ TcO2:1.6H2O(s) TcO2:1.6H2O = +1.000TcO(OH)2 +0.600H2O log_k -8.4000 # Pd(II) RECOMMENDED DATA ############################ Pd(cr) Pd = +1.000Pd+2 +2.000e- log_k -30.8000 Pd(OH)2(s) Pd(OH)2 = +1.000Pd+2 -2.000H+ +2.000H2O log_k -3.3000 # Tn(II) RECOMMENDED DATA ############################ Tn(cr) Tn = +1.00Tn+2 +2.000e- log_k 4.6300 TnO(s) TnO = +1.000Tn+2 +1.000H2O -2.000H+

NAGRA NAB 12-52 282

log_k 2.5000 TnS(pr) TnS = +1.000Tn+2 +1.000HS- -1.000H+ log_k -14.7000 # Sn(IV) RECOMMENDED DATA ############################ Cassiterite SnO2 = +1.000Sn(OH)4 -2.000H2O log_k -8.0000 SnO2(am) SnO2 = +1.000Sn(OH)4 -2.000H2O log_k -7.3000 CaSn(OH)6(s) CaSn(OH)6 = +1.000Sn(OH)4 +2.000H2O +1.000Ca+2 -2.000H+ log_k 8.7000 # Ra(II) RECOMMENDED DATA ############################ RaCO3(cr) RaCO3 = +1.000Ra+2 +1.000CO3-2 log_k -8.3000 RaSO4(cr) RaSO4 = +1.000Ra+2 +1.000SO4-2 log_k -10.2600 # Eu(III) RECOMMENDED DATA ############################ Eu(OH)3(cr) Eu(OH)3 = +1.000Eu+3 +3.000H2O -3.000H+ log_k 14.9000 Eu(OH)3(am) Eu(OH)3 = +1.000Eu+3 +3.000H2O -3.000H+ log_k 17.6000 Eu2(CO3)3(cr) Eu2(CO3)3 = +2.000Eu+3 +3.000CO3-2 log_k -35.0000 EuOHCO3(cr) EuOHCO3 = +1.000Eu+3 +1.000OH- +1.000CO3-2 log_k -21.7000 EuF3(cr) EuF3 = +1.000Eu+3 +3.000F- log_k -17.4000 # Th(IV) RECOMMENDED DATA ############################ ThO2(am,hyd,fr) ThO2 = +1.000Th+4 +2.000H2O -4.000H+ log_k 9.3000

283 NAGRA NAB 12-52

ThO2(am,hyd,ag) ThO2 = +1.000Th+4 +2.000H2O -4.000H+ log_k 8.5000 ThF4(cr,hyd) ThF4 = +1.000Th+4 +4.000F- log_k -31.8000 Na6Th(CO3)5:12H2O(cr) Na6Th(CO3)5:12H2O = +6.000Na+ +1.000Th+4 +5.000CO3-2 +12.000H2O log_k -42.2000 # Th(IV) SUPPLEMENTAL DATA # ========================== Th3(PO4)4(s) Th3(PO4)4 = +3.000Th+4 +4.000PO4-3 log_k -112.0000 # U(IV) RECOMMENDED DATA ############################ UF4:2.5H2O(cr) UF4:2.5H2O = +1.000U+4 +4.000F- +2.500H2O log_k -30.1200 U(OH)2SO4(cr) U(OH)2SO4 = +1.000U+4 +1.000SO4-2 +2.000H2O -2.000H+ log_k -3.1700 UO2(am,hyd) UO2 = +1.000U+4 +2.000H2O -4.000H+ log_k 1.5000 # U(IV) SUPPLEMENTAL DATA # ========================== USiO4(s) USiO4 = +1.000U+4 +1.000Si(OH)4 -4.000H+ log_k -1.5000 # U(VI) RECOMMENDED DATA ############################ Rutherfordine UO2CO3 = +1.000UO2+2 +1.000CO3-2 log_k -14.7600 Chernikovite UO2HPO4:4H2O = +1.000UO2+2 +1.000H3PO4 +4.000H2O -2.000H+ log_k -2.5000 (UO2)3(PO4)2:4H2O(cr) (UO2)3(PO4)2:4H2O = +3.000UO2+2 +2.000H3PO4 +4.000H2O -6.000H+ log_k -5.9600 Metaschoepite UO3:2H2O = +1.000UO2+2 +3.000H2O -2.000H+ log_k 5.9600 Becquerelite

NAGRA NAB 12-52 284

CaU6O19:11H2O = +1.000Ca+2 +6.000UO2+2 +18.000H2O -14.000H+ log_k 40.5000 Compreignacite K2U6O19:11H2O = +2.000K+ +6.000UO2+2 +18.000H2O -14.000H+ log_k 37.1000 # U(VI) SUPPLEMENTAL DATA # ========================== Soddyite (UO2)2SiO4:2H2O = +2.000UO2+2 +1.000Si(OH)4 +2.000H2O -4.000H+ log_k 6.2000 Uranophane Ca(H3O)2(UO2)2(SiO4)2:3H2O = +1.000Ca+2 +2.000UO2+2 +2.000Si(OH)4 +5.000H2O -6.000H+ log_k 9.4000 Na-Boltwoodite Na(H3O)UO2SiO4:H2O = +1.000Na+ +1.000UO2+2 +1.000Si(OH)4 +2.000H2O -3.000H+ log_k 5.8000 Na-Weeksite Na2(UO2)2(Si2O5)3:4H2O = +2.000Na+ +2.000UO2+2 +6.000Si(OH)4 -6.000H+ -5.000H2O log_k 1.5000 # Np(IV) RECOMMENDED DATA ############################ NpO2(am,hyd) NpO2 = +1.000Np+4 +2.000H2O -4.000H+ log_k -0.7000 # Np(V) RECOMMENDED DATA ############################ NpO2OH(am,fr) NpO2OH = +1.000NpO2+ +1.000H2O -1.000H+ log_k 5.3000 NaNpO2CO3:3.5H2O(cr) NaNpO2CO3:3.5H2O = +1.000Na+ +1.000NpO2+ +1.000CO3-2 +3.500H2O log_k -11.0000 Na3NpO2(CO3)2(cr) Na3NpO2(CO3)2 = +3.000Na+ +1.000NpO2+ +2.000CO3-2 log_k -14.2200 KNpO2CO3(s) KNpO2CO3 = +1.000K+ +1.000NpO2+ +1.000CO3-2 log_k -13.1500 K3NpO2(CO3)2(s) K3NpO2(CO3)2 = +3.000K+ +1.000NpO2+ +2.000CO3-2 log_k -15.4600 NpO2OH(am,ag) NpO2OH = +1.000NpO2+ +1.000H2O -1.000H+ log_k 4.7000 # Np(VI) RECOMMENDED DATA ############################

285 NAGRA NAB 12-52

NpO2CO3(s) NpO2CO3 = +1.000NpO2+2 +1.000CO3-2 log_k -14.6000 NpO3:H2O(cr) NpO3:H2O = +1.000NpO2+2 +2.000H2O -2.000H+ log_k 5.4700 K4NpO2(CO3)3(s) K4NpO2(CO3)3 = +4.000K+ +1.000NpO2+2 +3.000CO3-2 log_k -26.4000 (NH4)4NpO2(CO3)3(s) (NH4)4NpO2(CO3)3 = +4.000NH4+ +1.000NpO2+2 +3.000CO3-2 log_k -26.8100 # Pu(III) RECOMMENDED DATA ############################ Pu(OH)3(cr) Pu(OH)3 = +1.000Pu+3 +3.000H2O -3.000H+ log_k 15.8000 PuPO4(s,hyd) PuPO4 = +1.000Pu+3 +1.000PO4-3 log_k -24.6000 # Pu(IV) RECOMMENDED DATA ############################ Pu(HPO4)2(am,hyd) Pu(HPO4)2 = +1.000Pu+4 +2.000HPO4-2 log_k -30.4500 PuO2(hyd,ag) PuO2 = +1.000Pu+4 +2.000H2O -4.000H+ log_k -2.3300 # Pu(V) RECOMMENDED DATA ############################ PuO2OH(am) PuO2OH = +1.000PuO2+ +1.000H2O -1.000H+ log_k 5.0000 # Pu(VI) RECOMMENDED DATA ############################ PuO2(OH)2:H2O(cr) PuO2(OH)2:H2O = +1.000PuO2+2 +3.000H2O -2.000H+ log_k 5.5000 PuO2CO3(s) PuO2CO3 = +1.000PuO2+2 +1.000CO3-2 log_k -14.6500 # Am(III) RECOMMENDED DATA ############################

NAGRA NAB 12-52 286

Am(OH)3(cr) Am(OH)3 = +1.000Am+3 +3.000H2O -3.000H+ log_k 15.6000 Am(OH)3(am) Am(OH)3 = +1.000Am+3 +3.000H2O -3.000H+ log_k 16.9000 Am(CO3)1.5(am,hyd) Am(CO3)1.5 = +1.000Am+3 +1.500CO3-2 log_k -16.7000 AmOHCO3:0.5H2O(cr) AmOHCO3:0.5H2O = +1.000Am+3 +1.000OH- +1.000CO3-2 +0.500H2O log_k -22.4000 AmOHCO3(am,hyd) AmOHCO3 = +1.000Am+3 +1.000OH- +1.000CO3-2 log_k -20.2000 NaAm(CO3)2:5H2O(cr) NaAm(CO3)2:5H2O = +1.000Na+ +1.000Am+3 +2.000CO3-2 +5.000H2O log_k -21.0000 # Am(V) RECOMMENDED DATA ############################ AmO2OH(am) AmO2OH = +1.000AmO2+ +1.000H2O -1.000H+ log_k 5.3000 NaAmO2CO3(s) NaAmO2CO3 = +1.000Na+ +1.000AmO2+ +1.000CO3-2 log_k -10.9000 # Cm(III) SUPPLEMENTAL DATA # ========================== Cm(OH)3(am,coll) Cm(OH)3 = +1.000Cm+3 +3.000H2O -3.000H+ log_k 17.2000 # PMATCH GASES CH4(g) CH4 = +1.000CH4 log_k -2.8565 CO2(g) CO2 = +1.000H+ -1.000H2O +1.000HCO3- log_k -7.8198 H2(g) H2 = +1.000H2 log_k -3.1056 N2(g) N2 = +1.000N2

287 NAGRA NAB 12-52

log_k -3.1864 O2(g) O2 = +1.000O2 log_k -2.8944 H2S(g) H2S = +1.000HS- +1.000H+ log_k -8.0100 H2Se(g) H2Se = +1.000H2Se log_k -1.1000 END

289 NAGRA NAB 12-52

3.2 Thermodynamic Data for Elements not Contained in the PSI/Nagra TDB 12/07

Several of the radionuclides considered for this sorption database are not contained in the PSI/Nagra Chemical Thermodynamic Data Base 12/07 (PSI/Nagra TDB 12/07), namely Be, Co, Ag, Cs, Sm, Ho, Pb, Po, Ac, and, Pa. Due to restrictions in time and manpower it was not possible to carry out a critical review of thermodynamic data for these elements and it was decided to rely on existing reviews or databases (see Thoenen 2012).

Data for Be were taken form the PHREEQC (Parkhurst et al. 1999) version of the Minteq v.4 database distributed with PHREEQC version 2.17.4137_modified.

Data for Co, Ag, Sm, Ho, and Pa were taken from the PHREEQC version of the ThermoChimie v.7.b database distributed with PHREEQC version 2.17.4137_modified. The ThermoChimie database was developed by Amphos 21, BRGM and HydrAsa for ANDRA, the French National Radioactive Waste Management Agency. Since we had no access to the documentation of the ThermoChimie database (such as Colàs et al. 2007) we took the data directly from the corresponding PHREEQC database file.

The formation constant for AgS- was taken from Berner (2003) and that for Co(CO3)22- was

assumed to be equal to the value of the corresponding Ni-species from the PSI/Nagra Chemical Thermodynamic Data Base 12/07.

Data for Pb were taken from the IUPAC review by Powell et al. (2009).

No reviews or compilations of data were found for Cs, Po, and Ac.

Perchlorate is not contained in the PSI/Nagra TDB 12/07. For the calculation of the speciation in 0.1 M NaClO4, the species ClO4

- was considered in the appropriate PHREEQC inputfiles by adding the following lines: SOLUTION_MASTER_SPECIES Per Per- 0.0 Per 99.45 # Perchlorate ClO4- SOLUTION_SPECIES Per- = Per- log_k 0.0

No reactions of ClO4- with any other species were considered.

NAGRA NAB 12-52 290

Listing 3-2: Thermodynamic data for Be in PHREEQC format. ##################################################################### # # Be Beryllium Data: from minteq v4 # minteq.v4.dat 794 2006-02-27 21:06:22Z dlpark # ##################################################################### SOLUTION_MASTER_SPECIES Be Be+2 0.0 Be 9.0122 SOLUTION_SPECIES Be+2 = Be+2 log_k 0 Be+2 + H2O = BeOH+ + H+ log_k -5.397 # delta_h 0 kJ # -gamma 6.5 0 # Id: 1103301 # log K source: NIST46.4 # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Be+2 + 2H2O = Be(OH)2 + 2H+ log_k -13.594 # delta_h 0 kJ # -gamma 6.5 0 -gamma 0 0 # Id: 1103302 # log K source: NIST46.4 # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Be+2 + 3H2O = Be(OH)3- + 3H+ log_k -23.191 # delta_h 0 kJ # -gamma 6.5 0 # Id: 1103303 # log K source: NIST46.4 # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Be+2 + 4H2O = Be(OH)4-2 + 4H+ log_k -37.388 # delta_h 0 kJ # -gamma 6.5 0 # Id: 1103304 # log K source: NIST46.4 # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 2Be+2 + H2O = Be2OH+3 + H+ log_k -3.177 # delta_h 0 kJ # -gamma 6.5 0 # Id: 1103305 # log K source: NIST46.4 # Delta H source: MTQ3.11 #T and ionic strength: 0.10 25.0 3Be+2 + 3H2O = Be3(OH)3+3 + 3H+ log_k -8.8076 # delta_h 0 kJ # -gamma 6.5 0 # Id: 1103306 # log K source: NIST46.4 # Delta H source: MTQ3.11 #T and ionic strength: 0.10 25.0 Be+2 + F- = BeF+ log_k 5.249 # delta_h 0 kJ # -gamma 0 0 # Id: 1102701 # log K source: NIST46.4 # Delta H source: NIST46.4 #T and ionic strength: 0.50 25.0

291 NAGRA NAB 12-52

Be+2 + 2F- = BeF2 log_k 9.1285 # delta_h -4 kJ # -gamma 0 0 -gamma 0 0 # Id: 1102702 # log K source: NIST46.4 # Delta H source: NIST46.4 #T and ionic strength: 0.50 25.0 Be+2 + 3F- = BeF3- log_k 11.9085 # delta_h -8 kJ # -gamma 0 0 # Id: 1102703 # log K source: NIST46.4 # Delta H source: NIST46.4 #T and ionic strength: 0.50 25.0 Be+2 + Cl- = BeCl+ log_k 0.2009 # delta_h 0 kJ # -gamma 5 0 # Id: 1101801 # log K source: NIST46.4 # Delta H source: MTQ3.11 #T and ionic strength: 0.70 20.0 Be+2 + Br- = BeBr+ log_k 0.1009 # delta_h 0 kJ # -gamma 5 0 # Id: 1101301 # log K source: NIST46.4 # Delta H source: MTQ3.11 #T and ionic strength: 0.70 20.0 Be+2 + SO4-2 = BeSO4 log_k 2.19 # delta_h 29 kJ # -gamma 0 0 -gamma 0 0 # Id: 1107321 # log K source: NIST46.4 # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Be+2 + 2SO4-2 = Be(SO4)2-2 log_k 2.596 # delta_h 0 kJ # -gamma 0 0 # Id: 1107322 # log K source: NIST46.4 # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 Be+2 + CO3-2 = BeCO3 log_k 6.2546 # delta_h 0 kJ # -gamma 0 0 -gamma 0 0 # Id: 1101401 # log K source: NIST46.4 # Delta H source: MTQ3.11 #T and ionic strength: 3.00 25.0 PHASES BeS BeS + H+ = Be+2 + HS- log_k 19.38 delta_h -0 kJ Be(OH)2(am) Be(OH)2 + 2H+ = Be+2 + 2H2O log_k 7.194 delta_h -0 kJ Be(OH)2(alpha) Be(OH)2 + 2H+ = Be+2 + 2H2O log_k 6.894 delta_h -0 kJ Be(OH)2(beta) Be(OH)2 + 2H+ = Be+2 + 2H2O

NAGRA NAB 12-52 292

log_k 6.494 delta_h -0 kJ BeSeO4:4H2O BeSeO4:4H2O = Be+2 + SeO4-2 + 4H2O log_k -2.94 delta_h -0 kJ BeMoO4 BeMoO4 = MoO4-2 + Be+2 log_k -1.7817 delta_h -56.4 kJ

293 NAGRA NAB 12-52

Listing 3-3: Thermodynamic data for Co in PHREEQC format. ##################################################################### # # Co # ##################################################################### # This database corresponds to the PHREEQCi version of the # ThermoChimie v.7.b, developed by Amphos 21, BRGM and HydrAsa for # ANDRA, the French National Radioactive Waste Management Agency # # TT44 added data for Co(CO3)2-2 from PSI/Nagra TDB 12/07 # TT44 changed Cn to CN # TT44 changed H2(PO4)- to H2PO4- # TT44 changed H4(SiO4) to Si(OH)4 # TT44 added -gamma 0.00 0.00 for neutral species SOLUTION_MASTER_SPECIES #element species alk gfw_formula element_gfw Co Co+2 0 Co 58.9332 SOLUTION_SPECIES +1.000Co+2 = Co+2 log_k 0 # #delta_h kJ/mol # # Enthalpy of formation: -57.6 kJ/mol 98PLY/ZHA +1.000Co+2 +1.000SeO4-2 = Co(SeO4) log_k 2.7 #05OLI/NOL delta_h -3.654 kJ/mol # -gamma 0.00 0.00 # Enthalpy of formation: -664.754 kJ/mol +1.000Co+2 -2.000H+ +2.000H2O = Co(OH)2 log_k -18.6 #98PLY/ZHA delta_h 105.707 kJ/mol # -gamma 0.00 0.00 # Enthalpy of formation: -523.553 kJ/mol +1.000Co+2 -3.000H+ +3.000H2O = Co(OH)3- log_k -31.7 #98PLY/ZHA delta_h 160.297 kJ/mol # # Enthalpy of formation: -754.792 kJ/mol +1.000Co+2 -4.000H+ +4.000H2O = Co(OH)4-2 log_k -46.42 #98PLY/ZHA delta_h 214.483 kJ/mol # # Enthalpy of formation: -986.436 kJ/mol +1.000Co+2 -1.000H+ +1.000H2O = Co(OH)+ log_k -9.23 #98PLY/ZHA delta_h 45.962 kJ/mol # # Enthalpy of formation: -297.468 kJ/mol +2.000Co+2 -1.000H+ +1.000H2O = Co2(OH)+3 log_k -9.83 #98PLY/ZHA delta_h 30.03 kJ/mol # # Enthalpy of formation: -371 kJ/mol 98PLY/ZHA +4.000Co+2 -4.000H+ +4.000H2O = Co4(OH)4+4 log_k -29.88 #98PLY/ZHA delta_h 149.72 kJ/mol # # Enthalpy of formation: -1224 kJ/mol 98PLY/ZHA +1.000Co+2 +1.000CO3-2 = CoCO3 log_k 4.23 #97MAR/SMI -gamma 0.00 0.00 #delta_h kJ/mol # # Enthalpy of formation: kJ/mol +1.000Co+2 +1.000H+ +1.000CO3-2 = CoHCO3+ log_k 12.22 #97MAR/SMI #delta_h kJ/mol # # Enthalpy of formation: kJ/mol +1.000Co+2 -1.000H+ +1.000H2PO4- = CoHPO4 log_k -4.15 #97MAR/SMI -gamma 0.00 0.00 #delta_h kJ/mol # # Enthalpy of formation: kJ/mol +1.000Co+2 +1.000SO4-2 = CoSO4 log_k 2.3 #97MAR/SMI delta_h 2.092 kJ/mol #74NAU/RYZ -gamma 0.00 0.00 # Enthalpy of formation: -964.848 kJ/mol +1.000Co+2 +1.000HS- = CoHS+ log_k 5.67 #66KHO #delta_h kJ/mol # # Enthalpy of formation: kJ/mol

NAGRA NAB 12-52 294

+1.000Co+2 +2.000HS- = Co(HS)2 log_k 8.77 #66KHO -gamma 0.00 0.00 #delta_h kJ/mol # # Enthalpy of formation: kJ/mol +1.000Co+2 +1.000S2O3-2 = CoS2O3 log_k 2.05 #51DEN/MON -gamma 0.00 0.00 #delta_h kJ/mol # # Enthalpy of formation: kJ/mol +1.000Co+2 +1.000F- = CoF+ log_k 1.5 #97MAR/SMI delta_h -0.631 kJ/mol # # Enthalpy of formation: -393.581 kJ/mol +1.000Co+2 +1.000Cl- = CoCl+ log_k 0.57 #81TUR/WHI delta_h -2.18 kJ/mol # # Enthalpy of formation: -226.859 kJ/mol +1.000Co+2 +2.000Cl- = CoCl2 log_k 0.02 #06BLA/ING delta_h 4.074 kJ/mol #06BLA/ING -gamma 0.00 0.00 # Enthalpy of formation: -387.686 kJ/mol +1.000Co+2 +3.000Cl- = CoCl3- log_k -1.71 #06BLA/ING delta_h 6.688 kJ/mol #06BLA/ING # Enthalpy of formation: -552.152 kJ/mol +1.000Co+2 +4.000Cl- = CoCl4-2 log_k -2.09 #06BLA/ING delta_h 22.57 kJ/mol #06BLA/ING # Enthalpy of formation: -703.35 kJ/mol +1.000Co+2 -1.000H+ -2.000e- +1.000CN- +1.000HSe- = Co(SeCN)+ log_k 14.53 #75SAT/SAH #delta_h kJ/mol # # Enthalpy of formation: kJ/mol ############# Nickel Carbonate data from PSI/Nagra TDB 12/07 ####################### +1.000Co+2 +2.000CO3-2 = Co(CO3)2-2 log_k 6.0000 #### log_k < 6 ! ############# Nickel Carbonate data ################################################ PHASES Co(SeO3):2H2O(s) Co(SeO3):2H2O = +1.000Co+2 +1.000SeO3-2 +2.000H2O log_k -7.9 #05OLI/NOL delta_h -20.86 kJ/mol # # Enthalpy of formation: -1115.56 kJ/mol 05OLI/NOL Co(SeO4):6H2O(s) Co(SeO4):6H2O = +1.000Co+2 +1.000SeO4-2 +6.000H2O log_k -1.76 #05OLI/NOL delta_h -3.299 kJ/mol # # Enthalpy of formation: -2372.781 kJ/mol CoSe2(cr) CoSe2 = +1.000Co+2 -2.000H+ -2.000e- +2.000HSe- log_k -23.09 # delta_h 76.5 kJ/mol # # Enthalpy of formation: -105.5 kJ/mol 05OLI/NOL Co0.84Se(cr) Co0.84Se = +0.840Co+2 -1.000H+ -0.320e- +1.000HSe- log_k -9.3 # delta_h 21.316 kJ/mol # # Enthalpy of formation: -55.4 kJ/mol 05OLI/NOL Co(cr) Co = +1.000Co+2 +2.000e- log_k 9.74 # delta_h -57.6 kJ/mol # # Enthalpy of formation: 0 kJ/mol Co(OH)2(s,rose1) Co(OH)2 = +1.000Co+2 -2.000H+ +2.000H2O log_k 12.2 #98PLY/ZHA delta_h -88.46 kJ/mol # # Enthalpy of formation: -540.8 kJ/mol 98PLY/ZHA Co(OH)2(s,rose2) Co(OH)2 = +1.000Co+2 -2.000H+ +2.000H2O log_k 13.2 #98PLY/ZHA delta_h -93.56 kJ/mol # # Enthalpy of formation: -535.7 kJ/mol 98PLY/ZHA Co(OH)2(s,blue) Co(OH)2 = +1.000Co+2 -2.000H+ +2.000H2O

295 NAGRA NAB 12-52

log_k 13.8 #98PLY/ZHA #delta_h kJ/mol # # Enthalpy of formation: kJ/mol CoO(s) CoO = +1.000Co+2 -2.000H+ +1.000H2O log_k 13.77 # delta_h -105.53 kJ/mol # # Enthalpy of formation: -237.9 kJ/mol 95ROB/HEM Co3O4(s) Co3O4 = +3.000Co+2 -8.000H+ -2.000e- +4.000H2O log_k 54.86 # delta_h -397.3 kJ/mol # # Enthalpy of formation: -918.8 kJ/mol 95ROB/HEM Sphaerocobaltite CoCO3 = +1.000Co+2 +1.000CO3-2 log_k -11.2 #99GRA delta_h -9.421 kJ/mol # # Enthalpy of formation: -723.409 kJ/mol Co2SiO4(s) Co2SiO4 = +2.000Co+2 -4.000H+ +1.000Si(OH)4 log_k 7.35 # delta_h -99.394 kJ/mol # # Enthalpy of formation: -1477 kJ/mol 82WAG/EVA CoHPO4(s) CoHPO4 = +1.000Co+2 -1.000H+ +1.000H2PO4- log_k 0.49 #84VIE/TAR #delta_h kJ/mol # # Enthalpy of formation: kJ/mol Co3(PO4)2(s) Co3(PO4)2 = +3.000Co+2 -4.000H+ +2.000H2PO4- log_k 4.36 #84VIE/TAR #delta_h kJ/mol # # Enthalpy of formation: kJ/mol CoSO4(s) CoSO4 = +1.000Co+2 +1.000SO4-2 log_k 3.01 # delta_h -78.68 kJ/mol # # Enthalpy of formation: -888.26 kJ/mol 98CHA CoSO4:H2O(s) CoSO4:H2O = +1.000Co+2 +1.000SO4-2 +1.000H2O log_k -1.05 # delta_h -52.05 kJ/mol # # Enthalpy of formation: -1200.72 kJ/mol 74NAU/RYZ CoSO4:6H2O(s) CoSO4:6H2O = +1.000Co+2 +1.000SO4-2 +6.000H2O log_k -2.2 # delta_h 1.57 kJ/mol # # Enthalpy of formation: -2683.49 kJ/mol 74NAU/RYZ Bieberite CoSO4:7H2O = +1.000Co+2 +1.000SO4-2 +7.000H2O log_k -2.35 # delta_h 11.84 kJ/mol # # Enthalpy of formation: -2979.59 kJ/mol 74NAU/RYZ CoS(alpha) CoS = +1.000Co+2 -1.000H+ +1.000HS- log_k -7.44 #90DYR/KRE delta_h 11.836 kJ/mol # # Enthalpy of formation: -85.736 kJ/mol CoS(beta) CoS = +1.000Co+2 -1.000H+ +1.000HS- log_k -11.07 #90DYR/KRE #delta_h kJ/mol # # Enthalpy of formation: kJ/mol Cattierite CoS2 = +1.000Co+2 -2.000H+ -2.000e- +2.000HS- log_k -19.98 # delta_h 60.7 kJ/mol # # Enthalpy of formation: -150.9 kJ/mol 95ROB/HEM Linnaeite Co3S4 = +3.000Co+2 -4.000H+ -2.000e- +4.000HS- log_k -42.76 # delta_h 136.5 kJ/mol # # Enthalpy of formation: -374.5 kJ/mol 95ROB/HEM CoF2(s) CoF2 = +1.000Co+2 +2.000F- log_k -1.39 # delta_h -56.77 kJ/mol # # Enthalpy of formation: -671.53 kJ/mol 98CHA CoCl2(s) CoCl2 = +1.000Co+2 +2.000Cl- log_k 8.47 # delta_h -79.22 kJ/mol #

NAGRA NAB 12-52 296

# Enthalpy of formation: -312.54 kJ/mol 98CHA CoCl2:6H2O(s) CoCl2:6H2O = +1.000Co+2 +2.000Cl- +6.000H2O log_k 2.54 #97MAR/SMI delta_h 8.06 kJ/mol #97MAR/SMI # Enthalpy of formation: -2114.8 kJ/mol Co(FeO2)2(alpha) Co(FeO2)2 = +2.000Fe+3 +1.000Co+2 -8.000H+ +4.000H2O log_k 0.77 # delta_h -159.2 kJ/mol # # Enthalpy of formation: -1139.72 kJ/mol 74NAU/RYZ Co3(AsO4)2(s) Co3(AsO4)2 = +3.000Co+2 +2.000AsO4-3 log_k -27.56 # #delta_h kJ/mol # # Enthalpy of formation: kJ/mol

297 NAGRA NAB 12-52

Listing 3-4: Thermodynamic data for Ag in PHREEQC format. ##################################################################### # # Ag # ##################################################################### # This database corresponds to the PHREEQCi version of the # ThermoChimie v.7.b, developed by Amphos 21, BRGM and HydrAsa for # ANDRA, the French National Radioactive Waste Management Agency # # TT44 added data for AgS-, Berner(2003) # TT44 changed data for Ag(cr), Hummel (2001) # TT44 changed Cn to CN # TT44 changed H2(PO4)- to H2PO4- # TT44 added -gamma 0.00 0.00 for neutral species SOLUTION_MASTER_SPECIES Ag Ag+ 0 Ag 107.8682 SOLUTION_SPECIES +1.000Ag+ = Ag+ log_k 0 # #delta_h kJ/mol # # Enthalpy of formation: 105.79 kJ/mol 95SIL/BID +1.000Ag+ -2.000H+ +2.000H2O = Ag(OH)2- log_k -24 #76BAE/MES delta_h 111.634 kJ/mol # # Enthalpy of formation: -354.236 kJ/mol +1.000Ag+ +2.000CO3-2 = Ag(CO3)2-3 log_k 2.16 #97SVE/SHO delta_h -28.044 kJ/mol # # Enthalpy of formation: -1272.714 kJ/mol +1.000Ag+ +1.000CO3-2 = AgCO3- log_k 2.69 #97SVE/SHO delta_h -22.832 kJ/mol # # Enthalpy of formation: -592.272 kJ/mol +1.000Ag+ +1.000NO3- = AgNO3 log_k -0.29 #91BAL/NOR, 68WAG delta_h -0.74 kJ/mol # -gamma 0.00 0.00 # Enthalpy of formation: -101.8 kJ/mol 82WAG/EVA +1.000Ag+ +4.000Cl- = AgCl4-3 log_k 5.51 #91BAL/NOR delta_h -26.094 kJ/mol # # Enthalpy of formation: -588.624 kJ/mol +1.000Ag+ +1.000SO4-2 = Ag(SO4)- log_k 1.38 # delta_h 4.646 kJ/mol # # Enthalpy of formation: -798.904 kJ/mol +1.000Ag+ +1.000Cl- = AgCl log_k 3.27 #91BAL/NOR delta_h -17.099 kJ/mol # -gamma 0.00 0.00 # Enthalpy of formation: -78.389 kJ/mol +1.000Ag+ +2.000Cl- = AgCl2- log_k 5.27 #91BAL/NOR delta_h -28.752 kJ/mol # # Enthalpy of formation: -257.122 kJ/mol +1.000Ag+ +3.000Cl- = AgCl3-2 log_k 5.29 #91BAL/NOR delta_h -29.163 kJ/mol # # Enthalpy of formation: -424.613 kJ/mol +1.000Ag+ +1.000Br- = AgBr log_k 4.24 #91BAL/NOR, 68WAG delta_h -23.129 kJ/mol # -gamma 0.00 0.00 # Enthalpy of formation: -38.749 kJ/mol +1.000Ag+ +2.000Br- = AgBr2- log_k 7.28 #91BAL/NOR, 68WAG delta_h -45.296 kJ/mol # # Enthalpy of formation: -182.326 kJ/mol +1.000Ag+ +3.000Br- = AgBr3-2 log_k 8.71 #91BAL/NOR, 68WAG delta_h -66.741 kJ/mol # # Enthalpy of formation: -325.181 kJ/mol +1.000Ag+ +1.000I- = AgI log_k 6.58 #76SMI/MAR delta_h -36.962 kJ/mol # -gamma 0.00 0.00

NAGRA NAB 12-52 298

# Enthalpy of formation: 12.048 kJ/mol +1.000Ag+ +2.000I- = AgI2- log_k 11.7 #76SMI/MAR delta_h -76.578 kJ/mol # # Enthalpy of formation: -84.348 kJ/mol +1.000Ag+ +3.000I- = AgI3-2 log_k 13.28 # delta_h -114.911 kJ/mol # # Enthalpy of formation: -179.461 kJ/mol +1.000Ag+ +1.000HS- = Ag(HS) log_k 14.05 #74NAU/RYZ in 91BAL/NOR delta_h -78.826 kJ/mol # -gamma 0.00 0.00 # Enthalpy of formation: 10.664 kJ/mol +1.000Ag+ +2.000HS- = Ag(HS)2- log_k 18.45 #74NAU/RYZ in 91BAL/NOR delta_h -105.805 kJ/mol # # Enthalpy of formation: -32.615 kJ/mol +1.000Ag+ +1.000HS- -1.000H+ = AgS- log_k 3.4 # Berner(2003) +1.000Ag+ +1.000S2O3-2 = Ag(S2O3)- log_k 9.23 #74BEL/MAR in 82H÷G delta_h -58.994 kJ/mol #74BEL/MAR in 82H÷G # Enthalpy of formation: -601.724 kJ/mol +1.000Ag+ +2.000S2O3-2 = Ag(S2O3)2-3 log_k 13.64 #72POU/RIG in 82H÷G delta_h -94.45 kJ/mol # # Enthalpy of formation: -1285.7 kJ/mol 82WAG/EVA +1.000Ag+ +1.000SO3-2 = Ag(SO3)- log_k 5.21 # #delta_h kJ/mol # # Enthalpy of formation: kJ/mol +1.000Ag+ -1.000H+ +1.000H2O = Ag(OH) log_k -12 #76BAE/MES delta_h 47.178 kJ/mol # -gamma 0.00 0.00 # Enthalpy of formation: -132.862 kJ/mol +1.000Ag+ -3.000H+ -6.000e- +3.000CN- +3.000HSe- = Ag(SeCN)3-2 log_k 52.93 # #delta_h kJ/mol # # Enthalpy of formation: kJ/mol +1.000Ag+ +1.000SeO3-2 = Ag(SeO3)- log_k 3.2 #Data from 68MEH and 69MEH/GUB in 05OLI/NOL corrected to I=0 #by DH #delta_h kJ/mol # # Enthalpy of formation: kJ/mol PHASES Ag3(PO4)(s) Ag3(PO4) = +3.000Ag+ -2.000H+ +1.000H2PO4- log_k 2.01 #03B÷T in 76SMI/MAR #delta_h kJ/mol # # Enthalpy of formation: kJ/mol Ag2(SO4)(s) Ag2(SO4) = +2.000Ag+ +1.000SO4-2 log_k -5.01 # delta_h 18.162 kJ/mol # # Enthalpy of formation: -715.922 kJ/mol Ag(cr) Ag = +1.000Ag+ +1.000e- log_k -13.509 # Hummel (2001) delta_h 105.79 kJ/mol # # Enthalpy of formation: 0 kJ/mol 95SIL/BID Ag2Se(alfa) Ag2Se = +2.000Ag+ -1.000H+ +1.000HSe- log_k -42.85 # delta_h 266.009 kJ/mol # # Enthalpy of formation: -40.129 kJ/mol Ag(SeCN)(cr) Ag(SeCN) = +1.000Ag+ -1.000H+ -2.000e- +1.000CN- +1.000HSe- log_k -27.03 # #delta_h kJ/mol # # Enthalpy of formation: kJ/mol Ag2(SeO4)(s) Ag2(SeO4) = +2.000Ag+ +1.000SeO4-2 log_k -7.86 #05OLI/NOL delta_h 30.59 kJ/mol # # Enthalpy of formation: -422.51 kJ/mol 05OLI/NOL Ag2(CO3)(s) Ag2(CO3) = +2.000Ag+ +1.000CO3-2 log_k -11.05 #

299 NAGRA NAB 12-52

delta_h 42.073 kJ/mol # # Enthalpy of formation: -505.723 kJ/mol AgCl(cr) AgCl = +1.000Ag+ +1.000Cl- log_k -9.75 # delta_h 65.72 kJ/mol # # Enthalpy of formation: -127.01 kJ/mol 92GRE/FUG AgBr(s) AgBr = +1.000Ag+ +1.000Br- log_k -12.29 # delta_h 84.725 kJ/mol # # Enthalpy of formation: -100.345 kJ/mol AgI(s) AgI = +1.000Ag+ +1.000I- log_k -16.04 # delta_h 110.764 kJ/mol # # Enthalpy of formation: -61.754 kJ/mol Acanthite Ag2S = +2.000Ag+ -1.000H+ +1.000HS- log_k -36.07 # delta_h 224.768 kJ/mol # # Enthalpy of formation: -29.488 kJ/mol Ag2(MoO4)(s) Ag2(MoO4) = +2.000Ag+ +1.000MoO4-2 log_k -11.46 # delta_h 55.354 kJ/mol # # Enthalpy of formation: -840.774 kJ/mol Ag2(SeO3)(s) Ag2(SeO3) = +2.000Ag+ +1.000SeO3-2 log_k -15.8 #05OLI/NOL delta_h 67.86 kJ/mol # # Enthalpy of formation: -363.44 kJ/mol 05OLI/NOL Ag(OH)(s) Ag(OH) = +1.000Ag+ -1.000H+ +1.000H2O log_k 6.3 #76BAE/MES #delta_h kJ/mol # # Enthalpy of formation: kJ/mol

NAGRA NAB 12-52 300

Listing 3-5: Thermodynamic data for Sm in PHREEQC format. ##################################################################### # # Sm # ##################################################################### # This database corresponds to the PHREEQCi version of the # ThermoChimie v.7.b, developed by Amphos 21, BRGM and HydrAsa for # ANDRA, the French National Radioactive Waste Management Agency. # # TT44 changed H2(PO4)- to H2PO4- # TT44 changed H4(SiO4) to Si(OH)4 # TT44 added -gamma 0.00 0.00 for neutral species SOLUTION_MASTER_SPECIES #element species alk gfw_formula element_gfw Sm Sm+3 0 Sm 150.36 SOLUTION_SPECIES +1.000Sm+3 = Sm+3 log_k 0 # #delta_h kJ/mol # # Enthalpy of formation: -691.199 kJ/mol +1.000Ca+2 +1.000Sm+3 -3.000H+ +3.000H2O = Ca(Sm(OH)3)+2 log_k -26.3 #07RAB/ALT #delta_h kJ/mol # # Enthalpy of formation: kJ/mol +2.000Ca+2 +1.000Sm+3 -4.000H+ +4.000H2O = Ca2(Sm(OH)4)+3 log_k -37.2 #07RAB/ALT #delta_h kJ/mol # # Enthalpy of formation: kJ/mol +3.000Ca+2 +1.000Sm+3 -6.000H+ +6.000H2O = Ca3(Sm(OH)6)+3 log_k -60.7 #07RAB/ALT #delta_h kJ/mol # # Enthalpy of formation: kJ/mol +1.000Sm+3 +3.000CO3-2 = Sm(CO3)3-3 log_k 14.8 #05VER/VIT #delta_h kJ/mol # # Enthalpy of formation: kJ/mol +1.000Sm+3 -1.000H+ +1.000Si(OH)4 = SmSiO(OH)3+2 log_k -2.62 #Orginal data 07THA/SIN and 96JEN/CHO #delta_h kJ/mol # # Enthalpy of formation: kJ/mol +1.000Sm+3 +2.000F- = SmF2+ log_k 6.43 #Original data 99SCH/BYR and 04LUO/BYR delta_h 18.85 kJ/mol # # Enthalpy of formation: -1343.049 kJ/mol +1.000Sm+3 -1.000H+ +1.000H2O = Sm(OH)+2 log_k -7.9 #95SPA/BRU delta_h 81.304 kJ/mol # # Enthalpy of formation: -895.725 kJ/mol +1.000Sm+3 +1.000Cl- = SmCl+2 log_k 0.72 #Original data 01LUO/BYR and 07LUO/BYR delta_h 22.277 kJ/mol # # Enthalpy of formation: -836.002 kJ/mol +1.000Sm+3 +1.000F- = SmF+2 log_k 4.21 #07LUO/BYR delta_h 24.18 kJ/mol # # Enthalpy of formation: -1002.369 kJ/mol +1.000Sm+3 +1.000Br- = SmBr+2 log_k 0.23 #96FAL/REA delta_h 17.023 kJ/mol # # Enthalpy of formation: -795.586 kJ/mol +1.000Sm+3 +1.000H+ +1.000CO3-2 = Sm(HCO3)+2 log_k 12.43 #95SPA/BRU #delta_h kJ/mol # # Enthalpy of formation: kJ/mol +1.000Sm+3 +1.000NO3- = Sm(NO3)+2 log_k 0.9 #95SPA/BRU #delta_h kJ/mol # # Enthalpy of formation: kJ/mol +1.000Sm+3 -2.000H+ +1.000H2PO4- = Sm(PO4) log_k -7.46 #95SPA/BRU -gamma 0.00 0.00 #delta_h kJ/mol # # Enthalpy of formation: kJ/mol +1.000Sm+3 -4.000H+ +2.000H2PO4- = Sm(PO4)2-3 log_k -18.72 #95SPA/BRU #delta_h kJ/mol #

301 NAGRA NAB 12-52

# Enthalpy of formation: kJ/mol +1.000Sm+3 -1.000H+ +1.000H2PO4- = Sm(HPO4)+ log_k -1.61 #95SPA/BRU #delta_h kJ/mol # # Enthalpy of formation: kJ/mol +1.000Sm+3 -2.000H+ +2.000H2PO4- = Sm(HPO4)2- log_k -5.02 #95SPA/BRU #delta_h kJ/mol # # Enthalpy of formation: kJ/mol +1.000Sm+3 +1.000H2PO4- = Sm(H2PO4)+2 log_k 2.35 #95SPA/BRU #delta_h kJ/mol # # Enthalpy of formation: kJ/mol +1.000Sm+3 -4.000H+ +4.000H2O = Sm(OH)4- log_k -40.7 #07NEC/ALT delta_h 298.594 kJ/mol # # Enthalpy of formation: -1535.925 kJ/mol +1.000Sm+3 -2.000H+ +2.000H2O = Sm(OH)2+ log_k -15.7 #07NEC/ALT delta_h 145.698 kJ/mol # # Enthalpy of formation: -1117.161 kJ/mol +1.000Sm+3 -3.000H+ +3.000H2O = Sm(OH)3 log_k -26.2 #07NEC/ALT delta_h 228.395 kJ/mol # -gamma 0.00 0.00 # Enthalpy of formation: -1320.294 kJ/mol +1.000Sm+3 +1.000CO3-2 = Sm(CO3)+ log_k 7.8 #95SPA/BRU delta_h 163.392 kJ/mol # # Enthalpy of formation: -1203.037 kJ/mol +1.000Sm+3 +2.000CO3-2 = Sm(CO3)2- log_k 12.8 #95SPA/BRU #delta_h kJ/mol # # Enthalpy of formation: kJ/mol +1.000Sm+3 +1.000SO4-2 = Sm(SO4)+ log_k 3.5 #95SPA/BRU delta_h 16.575 kJ/mol # # Enthalpy of formation: -1583.964 kJ/mol +1.000Sm+3 +2.000SO4-2 = Sm(SO4)2- log_k 5.2 #95SPA/BRU delta_h 24.91 kJ/mol # # Enthalpy of formation: -2484.969 kJ/mol PHASES NaSm(CO3)2:5H2O(s) NaSm(CO3)2:5H2O = +1.000Na+ +1.000Sm+3 +2.000CO3-2 +5.000H2O log_k -20.99 #Estimated by ionic radii #delta_h kJ/mol # # Enthalpy of formation: kJ/mol Sm(cr) Sm = +1.000Sm+3 +3.000e- log_k 116.62 # delta_h -691.199 kJ/mol # # Enthalpy of formation: 0 kJ/mol 79ROB/HEM Sm2O3(s) Sm2O3 = +2.000Sm+3 -6.000H+ +3.000H2O log_k 43.11 # delta_h -355.039 kJ/mol # # Enthalpy of formation: -1884.849 kJ/mol SmCl3:6H2O(s) SmCl3:6H2O = +1.000Sm+3 +3.000Cl- +6.000H2O log_k 4.8 #96FAL/REA delta_h -38.311 kJ/mol # # Enthalpy of formation: -2869.108 kJ/mol SmF3:0.5H2O(s) SmF3:0.5H2O = +1.000Sm+3 +3.000F- +0.500H2O log_k -17.5 #95SPA/BRU #delta_h kJ/mol # # Enthalpy of formation: kJ/mol SmOHCO3:0.5H2O(cr) SmOHCO3:0.5H2O = +1.000Sm+3 -1.000H+ +1.000CO3-2 +1.500H2O log_k -7.31 # delta_h -51.074 kJ/mol # # Enthalpy of formation: -1744.1 kJ/mol 05ROR/FUG SmOHCO3(cr) SmOHCO3 = +1.000Sm+3 -1.000H+ +1.000CO3-2 +1.000H2O log_k -10.23 # delta_h -38.859 kJ/mol # # Enthalpy of formation: -1613.4 kJ/mol 05ROR/FUG Sm2(SO4)3(s) Sm2(SO4)3 = +2.000Sm+3 +3.000SO4-2

NAGRA NAB 12-52 302

log_k -9.8 #95SPA/BRU delta_h -211.318 kJ/mol # # Enthalpy of formation: -3899.1 kJ/mol 82WAG/EVA SmPO4:H2O(cr) SmPO4:H2O = +1.000Sm+3 -2.000H+ +1.000H2PO4- +1.000H2O log_k -6.67 #97LIU/BYR #delta_h kJ/mol # # Enthalpy of formation: kJ/mol SmPO4:H2O(am) SmPO4:H2O = +1.000Sm+3 -2.000H+ +1.000H2PO4- +1.000H2O log_k -5 #05CET/WOO delta_h -26.48 kJ/mol # # Enthalpy of formation: -2253.149 kJ/mol 05CET/WOO Sm(OH)3(am) Sm(OH)3 = +1.000Sm+3 -3.000H+ +3.000H2O log_k 17.85 #98DIA/RAG #delta_h kJ/mol # # Enthalpy of formation: kJ/mol Sm(OH)3(s) Sm(OH)3 = +1.000Sm+3 -3.000H+ +3.000H2O log_k 16.13 #98DIA/RAG #delta_h kJ/mol # # Enthalpy of formation: kJ/mol Sm2(CO3)3(s) Sm2(CO3)3 = +2.000Sm+3 +3.000CO3-2 log_k -34.5 #95SPA/BRU #delta_h kJ/mol # # Enthalpy of formation: kJ/mol

303 NAGRA NAB 12-52

Listing 3-6: Thermodynamic data for Ho in PHREEQC format. ##################################################################### # # Ho # ##################################################################### # This database corresponds to the PHREEQCi version of the # ThermoChimie v.7.b, developed by Amphos 21, BRGM and HydrAsa for # ANDRA, the French National Radioactive Waste Management Agency # # TT44 changed H2(PO4)- to H2PO4- # TT44 changed H4(SiO4) to Si(OH)4 # TT44 added -gamma 0.00 0.00 for neutral species SOLUTION_MASTER_SPECIES #element species alk gfw_formula element_gfw Ho Ho+3 0 Ho 164.9303 SOLUTION_SPECIES +1.000Ho+3 = Ho+3 log_k 0 # #delta_h kJ/mol # # Enthalpy of formation: -707.042 kJ/mol +1.000Ca+2 -3.000H+ +1.000Ho+3 +3.000H2O = Ca(Ho(OH)3)+2 log_k -26.3 #07RAB/ALT #delta_h kJ/mol # # Enthalpy of formation: kJ/mol +2.000Ca+2 -4.000H+ +1.000Ho+3 +4.000H2O = Ca2(Ho(OH)4)+3 log_k -37.2 #07RAB/ALT #delta_h kJ/mol # # Enthalpy of formation: kJ/mol +3.000Ca+2 -6.000H+ +1.000Ho+3 +6.000H2O = Ca3(Ho(OH)6)+3 log_k -60.7 #07RAB/ALT #delta_h kJ/mol # # Enthalpy of formation: kJ/mol +1.000Ho+3 +2.000Cl- = HoCl2+ log_k -0.29 #81TUR/WHI delta_h 36.3 kJ/mol # # Enthalpy of formation: -1004.902 kJ/mol -1.000H+ +1.000Ho+3 +1.000H2O = Ho(OH)+2 log_k -7.9 #95SPA/BRU delta_h 79.9 kJ/mol # # Enthalpy of formation: -912.972 kJ/mol -2.000H+ +1.000Ho+3 +2.000H2O = Ho(OH)2+ log_k -15.7 #07NEC/ALT delta_h 143.846 kJ/mol # # Enthalpy of formation: -1134.856 kJ/mol -3.000H+ +1.000Ho+3 +3.000H2O = Ho(OH)3 log_k -26.2 #07NEC/ALT delta_h 226.067 kJ/mol # -gamma 0.00 0.00 # Enthalpy of formation: -1338.465 kJ/mol -4.000H+ +1.000Ho+3 +4.000H2O = Ho(OH)4- log_k -40.7 #07NEC/ALT delta_h 295.822 kJ/mol # # Enthalpy of formation: -1554.54 kJ/mol +1.000Ho+3 +3.000CO3-2 = Ho(CO3)3-3 log_k 14.8 #05VER/VIT #delta_h kJ/mol # # Enthalpy of formation: kJ/mol -1.000H+ +1.000Ho+3 +1.000Si(OH)4 = HoSiO(OH)3+2 log_k -2.62 #Original data from 07THA/SIN and 96JEN/CHO #delta_h kJ/mol # # Enthalpy of formation: kJ/mol +1.000Ho+3 +2.000F- = HoF2+ log_k 6.52 #Original data from 99SCH/BYR and 04LUO/BYR delta_h 21.11 kJ/mol #04LUO/MIL # Enthalpy of formation: -1356.632 kJ/mol +1.000Ho+3 +1.000Cl- = HoCl+2 log_k 0.74 #Original data from 01LUO/BYR and 04LUO/BYR delta_h 22.013 kJ/mol # # Enthalpy of formation: -852.109 kJ/mol +1.000Ho+3 +1.000F- = HoF+2 log_k 4.33 #07LUO/BYR delta_h 25.761 kJ/mol # # Enthalpy of formation: -1016.631 kJ/mol +1.000Ho+3 +1.000CO3-2 = Ho(CO3)+ log_k 8 #95SPA/BRU delta_h 168.562 kJ/mol #

NAGRA NAB 12-52 304

# Enthalpy of formation: -1213.71 kJ/mol +1.000Ho+3 +2.000CO3-2 = Ho(CO3)2- log_k 13.3 #95SPA/BRU #delta_h kJ/mol # # Enthalpy of formation: kJ/mol +1.000H+ +1.000Ho+3 +1.000CO3-2 = Ho(HCO3)+2 log_k 12.5 #95SPA/BRU #delta_h kJ/mol # # Enthalpy of formation: kJ/mol +1.000Ho+3 +1.000SO4-2 = Ho(SO4)+ log_k 3.4 #95SPA/BRU delta_h 15.387 kJ/mol # # Enthalpy of formation: -1600.995 kJ/mol +1.000Ho+3 +2.000SO4-2 = Ho(SO4)2- log_k 4.9 #95SPA/BRU delta_h 23.67 kJ/mol # # Enthalpy of formation: -2502.052 kJ/mol +1.000Ho+3 +1.000NO3- = Ho(NO3)+2 log_k 0.5 #95SPA/BRU #delta_h kJ/mol # # Enthalpy of formation: kJ/mol -2.000H+ +1.000Ho+3 +1.000H2PO4- = Ho(PO4) log_k -6.96 #95SPA/BRU -gamma 0.00 0.00 #delta_h kJ/mol # # Enthalpy of formation: kJ/mol -4.000H+ +1.000Ho+3 +2.000H2PO4- = Ho(PO4)2-3 log_k -17.82 #95SPA/BRU #delta_h kJ/mol # # Enthalpy of formation: kJ/mol -1.000H+ +1.000Ho+3 +1.000H2PO4- = Ho(HPO4)+ log_k -1.41 #95SPA/BRU #delta_h kJ/mol # # Enthalpy of formation: kJ/mol -2.000H+ +1.000Ho+3 +2.000H2PO4- = Ho(HPO4)2- log_k -4.52 #95SPA/BRU #delta_h kJ/mol # # Enthalpy of formation: kJ/mol +1.000Ho+3 +1.000H2PO4- = HoH2PO4+2 log_k 2.3 #95SPA/BRU #delta_h kJ/mol # # Enthalpy of formation: kJ/mol PHASES NaHo(CO3)2:5H2O(s) NaHo(CO3)2:5H2O = +1.000Na+ +1.000Ho+3 +2.000CO3-2 +5.000H2O log_k -20.5 #Estimated by ionic radii correlation #delta_h kJ/mol # # Enthalpy of formation: kJ/mol Ho(cr) Ho = +1.000Ho+3 +3.000e- log_k 118.31 # delta_h -707.042 kJ/mol # # Enthalpy of formation: 0 kJ/mol 82WAG/EVA HoCl3:6H2O(s) HoCl3:6H2O = +1.000Ho+3 +3.000Cl- +6.000H2O log_k 5.39 #95SPA/BRU delta_h -43.855 kJ/mol # # Enthalpy of formation: -2879.407 kJ/mol HoF3:0.5H2O(s) HoF3:0.5H2O = +1.000Ho+3 +3.000F- +0.500H2O log_k -16.4 #95SPA/BRU delta_h -149.007 kJ/mol # # Enthalpy of formation: -1707 kJ/mol 82WAG/EVA Ho(OH)3(s) Ho(OH)3 = -3.000H+ +1.000Ho+3 +3.000H2O log_k 15.43 #98DIA/RAG #delta_h kJ/mol # # Enthalpy of formation: kJ/mol Ho(PO4):xH2O(s) Ho(PO4) = -2.000H+ +1.000Ho+3 +1.000H2PO4- log_k -4.64 #95SPA/BRU #delta_h kJ/mol # # Enthalpy of formation: kJ/mol Ho2O3(s) Ho2O3 = -6.000H+ +2.000Ho+3 +3.000H2O log_k 47.41 # delta_h -390.718 kJ/mol # # Enthalpy of formation: -1880.856 kJ/mol Ho(OH)3(am) Ho(OH)3 = -3.000H+ +1.000Ho+3 +3.000H2O

305 NAGRA NAB 12-52

log_k 17.48 #98DIA/RAG #delta_h kJ/mol # # Enthalpy of formation: kJ/mol HoPO4:H2O(cr) HoPO4:H2O = -2.000H+ +1.000Ho+3 +1.000H2PO4- +1.000H2O log_k -5.56 #97LIU/BYR #delta_h kJ/mol # # Enthalpy of formation: kJ/mol Ho2(CO3)3(cr) Ho2(CO3)3 = +2.000Ho+3 +3.000CO3-2 log_k -33.8 #95SPA/BRU #delta_h kJ/mol # # Enthalpy of formation: kJ/mol

NAGRA NAB 12-52 306

Listing 3-7: Thermodynamic data for Pb in PHREEQC format. ##################################################################### # # Pb Lead Data from IUPAC [2009POW/BRO] # PbHCO3+ log_K recalculated by TT44 using SIT # Pb(OH)2(pr) from [1999LOT/OCH] # Galena from [1999LOT/OCH] # Hydrocerrusite from [1999LOT/OCH] # ##################################################################### SOLUTION_MASTER_SPECIES Pb Pb+2 0.0 Pb 207.2 # SOLUTION_SPECIES Pb+2 = Pb+2 log_k 0.0 +1.0 Pb+2 +1.0 H2O -1.0 H+ = PbOH+ log_k -7.4600 +1. Pb+2 +2.0 H2O -2.0 H+ = Pb(OH)2 log_k -16.9400 -gamma 0.00 0.00 +1.0 Pb+2 +3.0 H2O -3.0 H+ = Pb(OH)3- log_k -28.0300 +2.0 Pb+2 +1.0 H2O -1.0 H+ = Pb2OH+3 log_k -7.2800 +3.0 Pb+2 +4.0 H2O -4.0 H+ = Pb3(OH)4+2 log_k -23.0100 +6.0 Pb+2 +8.0 H2O -8.0 H+ = Pb6(OH)8+4 log_k -42.8900 +1.0 Pb+2 +1.0 Cl- = PbCl+ log_k 1.5000 # delta_h 10.3000 +1.0 Pb+2 +2.0 Cl- = PbCl2 log_k 2.1000 # delta_h 17.0000 -gamma 0.00 0.00 +1.0 Pb+2 +3.0 Cl- = PbCl3- log_k 2.0000 # delta_h 14.7000 +1.0 Pb+2 +1.0 SO4-2 = PbSO4 log_k 2.7200 -gamma 0.00 0.00 +1.0 Pb+2 +1.0 HPO4-2 = PbHPO4 log_k 3.3000 -gamma 0.00 0.00 +1.0 Pb+2 +1.0 CO3-2 = PbCO3 log_k 6.4500 -gamma 0.00 0.00 +1.0 Pb+2 +2.0 CO3-2 = Pb(CO3)2-2 log_k 10.1300 +1.0 Pb+2 +1.0 HCO3- = PbHCO3+ log_k 3.04 # log_k 1.8600 # valid at I = 3.5 +4.0 Pb+2 -4.0 H+ +4.0 H2O = Pb4(OH)4+4 log_k -20.5700 PHASES PbO(s,red) PbO = +1.0 Pb+2 +1.0 H2O -2.0 H+ log_k 12.6200 PbO(s,yellow) PbO = +1.0 Pb+2 +1.0 H2O -2.0 H+ log_k 12.9000 PbSO4(s) PbSO4 = +1.0 Pb+2 +1.0 SO4-2 log_k -7.8000 PbHPO4(s) PbHPO4 = +1.0 Pb+2 +1.0 HPO4-2 log_k -11.4000 Pb3(PO4)2(s) Pb3(PO4)2 = +3.0 Pb+2 +2.0 PO4-3 log_k -44.4000 PbCO3(s) PbCO3 = +1.0 Pb+2 +1.0 CO3-2 log_k -13.1800

307 NAGRA NAB 12-52

Pb2(CO3)Cl2(s) Pb2(CO3)Cl2 = +2.0 Pb+2 +1.0 CO3-2 +2.0 Cl- log_k -9.9300 Pb(OH)2(pr) Pb(OH)2 = +1.0 Pb+2 +2.0 H2O -2.0 H+ log_k 13.0500 Galena PbS = +1.0 Pb+2 +1.0 HS- -1.0 H+ log_k -12.1700 Hydrocerrusite Pb3(CO3)2(OH)2 = +3.0 Pb+2 +2.0 CO3-2 +2.0 H2O -2.0 H+ log_k -17.6400

NAGRA NAB 12-52 308

Listing 3-8: Thermodynamic data for Pa in PHREEQC format. ##################################################################### # # Pa(V) # ##################################################################### # This database corresponds to the PHREEQCi version of the # ThermoChimie v.7.b, developed by Amphos 21, BRGM and HydrAsa for # ANDRA, the French National Radioactive Waste Management Agency # # TT44 did not bother to recalculate Pa(cr) = + 4.0 e- +1.0 Pa+4 to # Pa(cr) = PaO2+ + 5 e- + 4 H+ -2 H2O # TT44 added -gamma 0.00 0.00 for neutral species SOLUTION_MASTER_SPECIES #element species alk gfw_formula element_gfw Pa PaO2+ 0 Pa 231.0359 SOLUTION_SPECIES +1.000PaO2+ = PaO2+ log_k 0 # +1.000H+ +1.000PaO2+ = PaO(OH)+2 log_k 1.25 #Original data 03TRU/LEN and 04FOU/PER delta_h -5.7 kJ/mol #03TRU/LEN # Enthalpy of formation: kJ/mol -1.000H+ +1.000PaO2+ +1.000H2O = PaO2(OH) log_k -7 #Original data 03TRU/LEN and 04FOU/PER delta_h 61 kJ/mol #03TRU/LEN -gamma 0.00 0.00 # Enthalpy of formation: kJ/mol +2.000H+ +1.000SO4-2 +1.000PaO2+ -1.000H2O = PaO(SO4)+ log_k 5.13 #07GIA/TRU #delta_h kJ/mol # # Enthalpy of formation: kJ/mol +2.000H+ +2.000SO4-2 +1.000PaO2+ -1.000H2O = PaO(SO4)2- log_k 8.24 #07GIA/TRU #delta_h kJ/mol # # Enthalpy of formation: kJ/mol +2.000H+ +3.000SO4-2 +1.000PaO2+ -1.000H2O = PaO(SO4)3-3 log_k 9.83 #07GIA/TRU #delta_h kJ/mol # # Enthalpy of formation: kJ/mol -2.000H+ +1.000PaO2+ +2.000H2O = PaO2(OH)2- log_k -16.4 #04FOU/PER #delta_h kJ/mol # # Enthalpy of formation: kJ/mol PHASES Pa2O5(s) Pa2O5 = -2.000H+ +2.000PaO2+ +1.000H2O log_k -4 #76BAE/MES #delta_h kJ/mol # # Enthalpy of formation: kJ/mol

309 NAGRA NAB 12-52

4 References

Baeyens, B., Thoenen, T., Bradbury, M.H. & Marques Fernandes, M. (2014): Sorption data bases for argillaceous rocks and bentonite for provisional safety analyses for SGT-E2. Nagra Technical Report NTB 12-04, Nagra, Wettingen, Switzerland.

Berner, U. (2003): Project Opalinus Clay: Radionuclide Concentration Limits in the Cementitious Near-Field of an ILW Repository. PSI Tech. Rep. 02-26, Paul Scherrer Institut, Villigen, Switzerland. Also issued as Nagra Tech. Rep. NTB 02-22, Nagra, Wettingen, Switzerland.

Colàs, E., Montoya, V., Gaona, X., Domènech, C., Grivé, M. & Duro, L. (2007): Development of ThermoChimie data base. Version 6. up-date. ANDRA report D.RP.0ENQ.07.0001.

Parkhurst, D.L. & Appelo, C.A.J. (1999): User's guide to PHREEQC (Version 2) – A computer program for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculations. Water-Resources Investigations Report 99-4259, U.S. Geological Survey, Denver, Colorado, USA.

Powell, K.J., Brown, P.L., Yui M., Byrne, R.H., Gajda, T., Hefter, G., Leuz, A.-K., Sjöberg, S. & Wanner, H. (2009): Chemical speciation of environmentally significant metals with inorganic ligands. Part 3: The Pb2, OH-, Cl-, CO3

2-, SO42-, and PO4

3- systems (IUPAC Technical Report). Pure and Applied Chemistry, 81, 2425-2476.

Thoenen, T. (2012): Thermodynamic data for elements not considered in the PSI/Nagra Chemical Thermodynamic Data Base 12/07. PSI Internal Report AN-44-12-11, Paul Scherrer Institut, Villigen, Switzerland.

Thoenen, T., Hummel, W., Berner, U. & Curti, E. (2014): The PSI/Nagra Chemical Thermodynamic Database 12/07. Nagra Working Report NAB 14-49, Nagra, Wettingen, Switzerland.