Abstract
Using sophisticated computer methods, the mechanisms of degradation of chlorophenols compounds were investigated: 2-chlorophenol (2- CP) and 2,4-dichlorophenol (2,4-DCP) with hydroxy (HO•) radical in water, at different pH values, by the Advanced Oxidation Processes (AOPs). Acid-base species, which are represented in different molar fractions at different pH values, contribute to a comprehensive study of the process of degradation of compounds harmful to the environment. The overall reaction rate constant (koverall) of the operational reaction pathways is in the range of 3.82×109 to 1.76×1010 M-1s-1, at pH 0-14, which indicates the good ability of HO• radicals in the process of compound degradation. Estimated ecotoxicity values of the investigated compounds indicate that the formed product shows lower acute and chronic toxic effects on aquatic organisms.
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