1. 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

2. Software EPIWIN collection of software programs - Properties covered: l Properties used to estimate partitioning: boiling point, vapor pressure, octanol-water partition coefficient, bioconcentration factor, Henry’s law coefficient, soil sorption l Properties that govern environmental fate: atmospheric lifetimes, biodegradation rates

3. 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) 10 5 m 3 volume of water 10 -3 kg organic carbon / m 3 water 0.1 kg fish / 100 m 3 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)?

4. University of Texas at Austin EPWIN: SMILES NOTATION IT’S EASIER TO USE THE CAS NUMBER

5. 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 CRCHandbook of Chemistry & Physics

6. University of Texas at Austin Case study 1: Mass balance equation for Hx 118-74-1

7. University of Texas at Austin EPIWIN: Software demonstration 10 5 m 3 10 -3 kg OC /m 3 3,388 L/ kg OC 10 -1 kg F / 10 2 m 3 5,152 L/ kg F 10 -3 m 3 /L Concentration in Water Concentration in Fish Dose to Humans

8. University of Texas at Austin Data Base vs. Prediction

9. University of Texas at Austin CHEMFATE

10. University of Texas at Austin PROPERTY REQUEST

11. University of Texas at Austin BENZENE OUTPUT

12. University of Texas at Austin Maleic anhydride 108-31-6 EPIWIN (estimates) vs ChemFate (data) No data because MA hydrolyzes in 1 minute in water

13. University of Texas at Austin Benzene 71-43-2 EPIWIN (estimates) vs ChemFate (data)