Abstract
The chemical degradation processes of diethyl phthalate (DEP) induced by HO• and SO4• – in aqueous solution were studied in a theoretical way. Not only radical addition and H-abstraction reactions but also single-electron transfer processes of DEP were considered. The thermodynamic and kinetic results indicate that the more favorable pathways are the H abstraction occurring in aliphatic side chains for all HO•/SO4• –-initiated degradation reactions of DEP. Subsequent reaction mechanisms of crucial primary intermediates were taken into account. At 298 K, the total rate constants for DEP degradation reactions induced by HO• and SO4• – are 2.34 × 109 and 1.24 × 108 M–1 s–1, respectively. They are in accordance with the experimental data. In comparison to SO4• –, HO• has higher reactivity toward DEP in the research temperature range of 273–303 K. Considering the impact on the water eco-environment and human health, DEP and its 10 products have no bioaccumulation potential, but most products are developmentally toxic, except for (Z)-ethyl-2,5-dioxopent-3-enoate. Moreover, (Z)-ethyl-2,5-dioxopent-3-enoate is acutely toxic to fish; phthalic acid is mutagenicity positive; and we should pay more attention to them in the future.
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