Steady-State Mass Balance Model for Predicting Particle-Gas Concentration Ratios of PBDEs.

Abstract

Assuming equilibrium partitioning between the gas and particle phases has been shown to overestimate the fraction of low-volatility chemicals in the particle phase. Here, we present a new steady-state mass balance model that includes separate compartments for fine and coarse aerosols and the gas phase and study its sensitivity to the input parameters. We apply the new model to investigate deviations from equilibrium partitioning by exploring model scenarios for seven generic aerosol scenarios representing different environments and different distributions of emissions as the gas phase, fine aerosol, and coarse aerosol. With 100% of emissions as the particle phase, the particle–gas concentration ratio in our model is similar to the equilibrium model, while differences are up to a factor of 106 with 100% of emissions as the gas phase. The particle–gas concentration ratios also depend on the particle size distributions and aerosol loadings in the different environmental scenarios. The new mass balance model can predict the particle–gas concentration ratio with more fidelity to measurements than equilibrium models. However, further laboratory-based evaluations and calibrations of the standard sampling techniques, field investigations with preferably size-resolved measurements of aerosol particle composition, together with the appropriate process modeling for low-volatility chemicals are warranted.