The Key Physical-Chemical Properties

In this section we describe the key physical-chemical properties and discuss how they may be used to calculate partition coefficients for inclusion in mass balance models. Situations in which data require careful evaluation and use are discussed. 

The major differences between behavior profiles of organic chemicals in the environment are attributable to their physical-chemical properties. The key properties are recognized as solubility in water, vapor pressure, the three partition coefficients between air, water and octanol, dissociation constant in water (when relevant) and susceptibility to degradation or transformation reactions. Other essential molecular descriptors are molar mass and molar volume, with properties such as critical temperature and pressure and molecular area being occasionally useful for specific purposes. A useful source of information and estimation methods on these properties is the handbook by Boethling and Mackay (2000). 

Chemical identity may appear to present a trivial problem, but most chemicals have several names, and subtle differences between isomers (e.g., cis and trans) may be ignored. The most commonly accepted identifiers are the IUPAC name and the Chemical Abstracts System (CAS) number. More recently, methods have been sought of expressing the structure in line notation form so that computer entry of a series of symbols can be used to define a three-dimensional structure. For environmental purposes the SMILES (Simplified Molecular Identification and Line Entry System, Anderson et al. 1987) is favored, but the Wismesser Line Notation is also quite widely used. 

Molar mass or molecular weight is readily obtained from structure. Also of interest for certain purposes are molecular volume and area, which may be estimated by a variety of methods. 

When selecting physical-chemical properties or reactivity classes the authors have been guided by  

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