A Comprehensive and Critical Compilation, Evaluation, and Selection of Physical–Chemical Property Data for Selected Polychlorinated Biphenyls

Accurate physical–chemical properties (aqueous solubility S W , octanol–water partition coefficient K OW , vapor pressure P, Henry’s law constant H, octanol–air partition coefficient K OA , octanol solubility S O ) are of fundamental importance for modeling the transport and fate of organic pollutants in the environment. Energies of phase transfer are used to describe the temperature dependence of these properties. When trying to quantify the behavior of contaminant mixtures such as the polychlorinated biphenyls, consistent physical–chemical properties are required for each individual congener. A complete set of temperature dependent property data for sixteen polychlorinated biphenyls (PCB-3, 8, 15, 28, 29, 31, 52, 61, 101, 105, 118, 138, 153, 155, 180, 194) was derived, based on all experimentally obtained values reported for these congeners in the literature. Log mean values derived from the experimental data were adjusted to yield an internally consistent set of data for each congener. These adjusted data also show a greater degree of interhomologue consistency, which can be illustrated with the help of simple quantitative structure-property relationships that use molar mass and the number of chlorine substitutions in ortho-positions as descriptors. The extent of the required adjustment gives an indication of the uncertainty of the averaged measured values and is typically lower than might be expected from the range of the reported measured values.