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Arbeitsbericht NAB 12-52 Nationale Genossenschaft für die Lagerung radioaktiver Abfälle Hardstrasse 73 CH-5430 Wettingen Telefon 056-437 11 11 www.nagra.ch November 2014 T. Thoenen Paul Scherrer Institute Speciation Calculations Supporting the Sorption Data Bases for Argillaceous Rocks and Bentonite for the Provisional safety Analyses for SGT-E2
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  • ArbeitsberichtNAB 12-52

    Nationale Genossenschaftfr die Lagerung

    radioaktiver Abflle

    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 Genossenschaftfr die Lagerung

    radioaktiver Abflle

    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

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    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

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    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 p 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

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

    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

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

    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

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

    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 p)

    IlliteMARL_701 pH = 7.01

    (high pCO2)

    IlliteMARL_795 pH = 7.95

    (low pCO2)

    IlliteMARL_716 pH = 7.16

    (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 montBENT_727

    pH = 7.27 montBENT_728

    pH = 7.28 montBENT_708

    pH = 7.08 montBENT_710

    pH = 7.10 montBENT_779

    pH = 7.79

    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

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

    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

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

    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

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

    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

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

    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

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

    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

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

    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

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

    (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

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

    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

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

    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

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

    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

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

    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

    H2Se 1.05E-12 0.03 Zr4(OH)15+ 2.97E-18 0.00 Total 1.00E-08 100.00

    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

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

    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(OH)2 7.98E-09 79.81 Pd(OH)2 9.49E-09 94.93 AgCl2- 5.49E-09 54.86

    TcCO3(OH)2 1.89E-09 18.90 PdCl4-2 3.15E-10 3.15 AgCl3-2 1.67E-09 16.73

    TcCO3(OH)3- 1.27E-10 1.27 PdCl3- 1.72E-10 1.71 AgCl4-3 1.47E-09 14.72

    TcO(OH)3- 1.42E-12 0.01 PdCl3OH-2 1.67E-11 0.17 Ag(HS) 1.02E-09 10.24

    TcO(OH)+ 3.61E-13 0.00 PdCl2 2.69E-12 0.03 AgCl 3.43E-10 3.43

    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

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

    Sn(OH)4 8.82E-09 88.16 Sm(CO3)+ 5.67E-09 56.69 EuCO3+ 4.74E-09 47.38

    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

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

    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

    ThF4 9.07E-11 0.91 PaO2(OH)2- 2.26E-11 0.23 MgUO2(CO3)3-2 5.07E-10 5.07

    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

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

    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

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

    (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

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

    (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

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

    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

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

    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

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

    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

    Be(SO4)2-2 1.23E-12 0.01 CoCl4-2 1.07E-14 0.00 Ni4(OH)4+4 8.24E-31 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

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

    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

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

    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)2 9.72E-09 97.15 Pd(OH)2 9.94E-09 99.42 AgCl2- 5.38E-09 53.83

    TcCO3(OH)2 2.30E-10 2.30 PdCl4-2 3.24E-11 0.32 AgCl3-2 1.64E-09 16.40

    TcCO3(OH)3- 4.94E-11 0.49 PdCl3- 1.76E-11 0.18 AgCl4-3 1.44E-09 14.40

    TcO(OH)3- 5.52E-12 0.06 PdCl3OH-2 5.47E-12 0.05 Ag(HS) 1.20E-09 11.97

    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

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

    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

    Sn(OH)6-2 9.29E-12 0.09 Sm(SO4)+ 1.00E-09 10.01 EuSO4+ 8.64E-10 8.64

    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

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

    Ho(SO4)+ 5.78E-10 5.78 PbSO4 1.33E-09 13.26 RaCO3 5.92E-13 0.01

    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

    ThF4 4.20E-12 0.04 PaO2(OH)2- 1.18E-10 1.18 MgUO2(CO3)3-2 4.90E-10 4.90

    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

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

    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

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

    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

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

    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)4 1.00E-08 100.00 PuSiO(OH)3+2 5.13E-09 51.26 AmSiO(OH)3+2 6.37E-09 63.71

    Np(CO3)4-4 3.17E-13 0.00 PuCO3+ 2.16E-09 21.62 AmCO3+ 2.69E-09 26.87

    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

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

    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