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Evaluating Environmental Partitioning and Fate: Approaches based on chemical structure

Evaluating Environmental Partitioning and Fate: Approaches based on chemical structure. David Allen Department of Chemical Engineering University of Texas at Austin. Software. EPIWIN collection of software programs - Properties covered:

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Evaluating Environmental Partitioning and Fate: Approaches based on chemical structure

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  1. 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: • 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

  3. Case study 1: Environmental partitioning case study 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 Human Exposure : Fish Ingestion 0.5 kg of fish consumed Dose due to ingestion? Concentration in the Fish (mg/kg)? Mackay et al., “Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals”, Lewis Publishers, 1992

  4. EPWIN: SMILES NOTATION IT’S EASIER TO USE THE CAS NUMBER

  5. 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

  6. Case study 1: Mass balance equation for Hx 118-74-1

  7. EPIWIN:Software demonstration Concentration in Water 10-3 m3/L 105 m3 3,388 L/ kgOC 5,152 L/ kgF 10-3 kgOC/m3 10-1 kgF/ 102 m3 Concentration in Fish Dose to Humans

  8. Data Base vs. Prediction

  9. CHEMFATE

  10. PROPERTY REQUEST

  11. BENZENE OUTPUT

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

  13. Benzene 71-43-2 EPIWIN (estimates) vs ChemFate (data)

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