1 / 13

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:

evan
Download Presentation

Evaluating Environmental Partitioning and Fate: Approaches based on chemical structure

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript


  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)

More Related