Treatment of particle/gas partitioning using level III fugacity models in a six-compartment system

Abstract

In this paper, two level III fugacity models are developed and applied using an environmental system containing six compartments, including air, aerosols, soil, water, suspended particulate matters (SPMs), and sediments, as a "unit world". The first model, assumes equilibrium between air and aerosols and between water and SPMs. These assumptions lead to a four-fugacity model. The second model removes these two assumptions leading to a six-fugacity model. The two models, compared using four PBDE congeners, BDE-28, -99, -153, and -209, with a steady flux of gaseous congeners entering the air, lead to the following conclusions. 1. When the octanol-air partition coefficient (K_OA) is less than 10^11.4, the two models produce similar results; when K_OA > 10^11.4, and especially when K_OA > 10^12.5, the model results diverge significantly. 2. Chemicals are in an imposed equilibrium in the four-fugacity model, but in a steady state and not necessary an equilibrium in the six-fugacity model, between air and aerosols. 3. The results from the six-fugacity model indicate an internally consistent system with chemicals in steady state in all six compartments, whereas the four-fugacity model presents an internally inconsistent system where chemicals are in equilibrium but not a steady state between air and aerosols. 4. Chemicals are mass balanced in air and aerosols predicted by the six-fugacity model but not by the four-fugacity model. If the mass balance in air and aerosols is achieved in the four-fugacity model, the condition of equilibrium between air and aerosols will be no longer valid.

Keywords: Equilibrium; Fugacity model; Particle/gas partition; SVOCs; Steady state.