Estimating Inhalation Exposure Resulting from Evaporation of Volatile Multicomponent Mixtures Using Different Modelling Approaches

Abstract

In many professional and industrial settings, liquid multicomponent mixtures are used as solvents, additives, coatings, biocidal products, etc. Since, in all of these examples, hazardous liquids can evaporate in the form of vapours, for risk assessments it is important to know the amount of chemicals in the surrounding air. Although several models are available in legal contexts, the current implementations seem to be unable to correctly simulate concentration changes that actually occur in volatile mixtures and in particular in thin films. In this research, the estimation of evaporation rates is based on models that take into account non-ideal behaviour of components in liquids and backpressure effects as well. The corresponding system of differential equations is solved numerically using an extended Euler algorithm that is based on a discretisation of time and space. Regarding air dispersion of volatile components, the model builds upon one-box and two-box mass balance models, because there is some evidence that these models, when selected and applied appropriately, can predict occupational exposures with sufficient precision. That way, numerical solutions for a wide variety of exposure scenarios with instantaneous and continuous/intermittent application, even considering “moving worker situations”, can be obtained. A number of example calculations have been carried out on scenarios where binary aqueous solutions of hydrogen peroxide or glutaraldehyde are applied as a biocidal product to surfaces by wiping. The results reveal that backpressure effects caused by large emission sources as well as deviations from liquid-phase ideality can influence the shape of the concentration time curves significantly. The results also provide some evidence that near-/far-field models should be used to avoid underestimation of exposure in large rooms when small/medium areas are applied. However, the near-field/far-field model should not be used to estimate peak exposure assuming instantaneous application, because then the models tend to overestimate peak exposure significantly. Although the example calculations are restricted to aqueous binary mixtures, the proposed approach is general and can be used for arbitrary liquid multicomponent mixtures, as long as backpressure effects and liquid-phase non-idealities are addressed adequately.