Research and Development of Methods for Estimating Physicochemical Properties of Organic Compounds of Environmental Concern

摘要

This report summarizes the four-year program undertaken to evaluate, and provide information, estimation methods for environmentally-important properties of organic chemicals. The work was conducted in four phases. Phase I was a problem definition study to identify those physicochemical properties that are most needed for assessments for a chemical's environmental fate and transport, and to determine which of these properties were estimable. In Phase II, the available estimation methods for 26 properties were evaluated and described in a 1000-page handbook. Clear recommendations and instructions were provided for the use of all methods. Phase III included several modifications to the Phase II handbook to facilitate commercial publication. No formal government report was published for the Phase III work. In Phase IV, an interactive computer system (CHEMEST) incorporating several property estimation methods from the handbook was designed and implemented.