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![Page 1: University of Texas at Austin Evaluating Environmental Partitioning and Fate: Approaches based on chemical structure David Allen Department of Chemical.](https://reader036.fdocuments.us/reader036/viewer/2022070403/56649f335503460f94c4f1fd/html5/thumbnails/1.jpg)
University of Texas at Austin
Evaluating Environmental Partitioning and Fate:
Approaches based on chemical structure
David Allen
Department of Chemical Engineering
University of Texas at Austin
![Page 2: University of Texas at Austin Evaluating Environmental Partitioning and Fate: Approaches based on chemical structure David Allen Department of Chemical.](https://reader036.fdocuments.us/reader036/viewer/2022070403/56649f335503460f94c4f1fd/html5/thumbnails/2.jpg)
University of Texas at Austin
Software
EPIWIN collection of software programs - Properties covered:
Properties used to estimate partitioning: boiling point, vapor pressure, octanol-water partition coefficient, bioconcentration factor, Henry’s law coefficient, soil sorption
Properties that govern environmental fate: atmospheric lifetimes, biodegradation rates
![Page 3: University of Texas at Austin Evaluating Environmental Partitioning and Fate: Approaches based on chemical structure David Allen Department of Chemical.](https://reader036.fdocuments.us/reader036/viewer/2022070403/56649f335503460f94c4f1fd/html5/thumbnails/3.jpg)
University of Texas at Austin
Mackay et al., “Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals”, Lewis Publishers, 1992
Water Compartment Only
1 kg Hexachlorobenzene (Hx)
105 m3 volume of water
10-3kg organic carbon / m3 water
0.1 kg fish / 100 m3 water
Case study 1: Environmental partitioning case
study
Human Exposure : Fish Ingestion
0.5 kg of fish consumed
Dose due to ingestion?
Concentration in the Fish (mg/kg)?
![Page 4: University of Texas at Austin Evaluating Environmental Partitioning and Fate: Approaches based on chemical structure David Allen Department of Chemical.](https://reader036.fdocuments.us/reader036/viewer/2022070403/56649f335503460f94c4f1fd/html5/thumbnails/4.jpg)
University of Texas at Austin
EPWIN: SMILES NOTATION
IT’S EASIER TO USE THE CAS NUMBER
![Page 5: University of Texas at Austin Evaluating Environmental Partitioning and Fate: Approaches based on chemical structure David Allen Department of Chemical.](https://reader036.fdocuments.us/reader036/viewer/2022070403/56649f335503460f94c4f1fd/html5/thumbnails/5.jpg)
University of Texas at Austin
EPIWIN: CAS Number entry
IT’S EASIER TO USE THE CAS NUMBER!
USE A CAS SEARCH ENGINE:
SciFinder Scholar / STNEasy
CHEMFATE
webbook.nist.gov
CRC Handbook of Chemistry & Physics
![Page 6: University of Texas at Austin Evaluating Environmental Partitioning and Fate: Approaches based on chemical structure David Allen Department of Chemical.](https://reader036.fdocuments.us/reader036/viewer/2022070403/56649f335503460f94c4f1fd/html5/thumbnails/6.jpg)
University of Texas at Austin
Case study 1: Mass balance equation for Hx 118-74-1
MHx MHx ,W MHx ,S MHx ,F VWCW VWocKocCW F BCFCW
![Page 7: University of Texas at Austin Evaluating Environmental Partitioning and Fate: Approaches based on chemical structure David Allen Department of Chemical.](https://reader036.fdocuments.us/reader036/viewer/2022070403/56649f335503460f94c4f1fd/html5/thumbnails/7.jpg)
University of Texas at Austin
EPIWIN:Software demonstration
CW MHx
(VW VWocKoc103 F BCF 10
3 )9.9710 6 10 5 kgHx
m3Water
105 m3
10-3 kgOC/m3
3,388 L/ kgOC
10-1 kgF/ 102 m3
5,152 L/ kgF
10-3 m3/L
Concentration in Water
Concentration in Fish
CF BCFCW (5152L
kg Fish)(10 5 kgHx
m3Water)(10 3 m
3Water
L) 5.2 10 5 kgHx
kg Fish
Dose to Humans
DoseMF CF (0.5 kg Fish)(5.2 10 5 kgHx
kg Fish)0.26 g Hx
![Page 8: University of Texas at Austin Evaluating Environmental Partitioning and Fate: Approaches based on chemical structure David Allen Department of Chemical.](https://reader036.fdocuments.us/reader036/viewer/2022070403/56649f335503460f94c4f1fd/html5/thumbnails/8.jpg)
University of Texas at Austin
Data Base vs.
Prediction
![Page 9: University of Texas at Austin Evaluating Environmental Partitioning and Fate: Approaches based on chemical structure David Allen Department of Chemical.](https://reader036.fdocuments.us/reader036/viewer/2022070403/56649f335503460f94c4f1fd/html5/thumbnails/9.jpg)
University of Texas at Austin
CHEMFATE
![Page 10: University of Texas at Austin Evaluating Environmental Partitioning and Fate: Approaches based on chemical structure David Allen Department of Chemical.](https://reader036.fdocuments.us/reader036/viewer/2022070403/56649f335503460f94c4f1fd/html5/thumbnails/10.jpg)
University of Texas at Austin
PROPERTY REQUEST
![Page 11: University of Texas at Austin Evaluating Environmental Partitioning and Fate: Approaches based on chemical structure David Allen Department of Chemical.](https://reader036.fdocuments.us/reader036/viewer/2022070403/56649f335503460f94c4f1fd/html5/thumbnails/11.jpg)
University of Texas at Austin
BENZENE OUTPUT
![Page 12: University of Texas at Austin Evaluating Environmental Partitioning and Fate: Approaches based on chemical structure David Allen Department of Chemical.](https://reader036.fdocuments.us/reader036/viewer/2022070403/56649f335503460f94c4f1fd/html5/thumbnails/12.jpg)
University of Texas at Austin
Maleic anhydride 108-31-6 EPIWIN (estimates) vs ChemFate (data)
Properties EPIWIN ChemFateBioling Pt. (ÞC)
Melting Pt. (ÞC)
Vapor Press. @25ÞC (mm Hg)
log KOW
Water Solubility (mg/L)
H (atm•m3/mole)
Biodegradation half life
Hydrolysis half life
Atmos. Oxidation half life (d)
log KOC
Bioconcentration Factor
156.4
-51.6
2.97
1.62
4912
1.9x10-6
weeks
-----
4.71
0
0.546
202
52.8
.25
-----
-----
-----
-----
1 minute
0.7
-----
-----
No data becauseMA hydrolyzes in 1 minute in water
![Page 13: University of Texas at Austin Evaluating Environmental Partitioning and Fate: Approaches based on chemical structure David Allen Department of Chemical.](https://reader036.fdocuments.us/reader036/viewer/2022070403/56649f335503460f94c4f1fd/html5/thumbnails/13.jpg)
University of Texas at Austin
Benzene 71-43-2 EPIWIN (estimates) vs ChemFate (data)
Properties EPIWIN ChemFateBioling Pt. (ÞC)
Melting Pt. (ÞC)
Vapor Press. @25ÞC (mm Hg)
log KOW
Water Solubility (mg/L)
H (atm•m3/mole)
Biodegradation half life
Hydrolysis half life
Atmos. Oxidation half life (d)
log KOC
Bioconcentration Factor
102.24
-77.92
34
1.99
2000
5.39x10-3
weeks-months
-----
5.5
2.22
0.94
80.09
5.53
95
2.13
1790
5.55x10-3
week
-----
10
1.69
1.0