Estimation of vapor pressures, solubilities and Henryʹs law constants of selected persistent organic pollutants as functions of temperature

An internally consistent set of temperature dependent physical-chemical property data was derived for 73 persistent organic pollutants, including polychlorinated biphenyls, diphenylethers, dibenzo-p-dioxins, and dibenzofurans, organochlorinated pesticides and polycyclic aromatic hydrocarbons. Measured data reported in the literature were expanded by different estimation and regression methods. Temperature dependent vapor pressures were estimated from relative gas chromatographic retention times and by a modified Watson equation. Temperature dependent water solubilities were estimated by equations based on mobile order theory modified from Ruelle and Kesselring. The temperature dependence of Henryʹs law constants was estimated from the temperature dependence of both the vapor pressure and water solubility. The results are presented as intercepts A and slopes B of log-linear relationships of the type log PROPERTY = A - B / T. Octanol-water partition coefficients of the same compounds at 25°C were also compiled and estimated. A comparison of the estimated data with literature values showed fair agreement. The estimated property values may serve as interim input values to models of the fate of persistent organic pollutants under variable climatic conditions.