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Sci Total Environ

Title:		"OH-initiated degradation of 1,2,3-trimethylbenzene in the atmosphere and wastewater: Mechanisms, kinetics, and ecotoxicity"
Author(s):		Zhao H; Wang S; Sun J; Zhang Y; Tang Y;
Address:		"School of Environmental and Municipal Engineering, Qingdao University of Technology, Fushun Road 11, Qingdao, Shandong 266033, PR China. College of Chemistry and Environmental Engineering, Hubei Normal University, Cihu Road 11, Huangshi, Hubei 435002, PR China. College of Chemistry and Chemical Engineering, Mianyang Normal University, Mianyang 621000, PR China. School of Environmental and Municipal Engineering, Qingdao University of Technology, Fushun Road 11, Qingdao, Shandong 266033, PR China. Electronic address: tangyizhen@qut.edu.cn"
Journal Title:		Sci Total Environ
Year:		2023
Volume:		20221020
Issue:		Pt 3
Page Number:		159534 -
DOI:		10.1016/j.scitotenv.2022.159534
ISSN/ISBN:		1879-1026 (Electronic) 0048-9697 (Linking)
Abstract:		"1,2,3-Trimethylbenzene (1,2,3-TMB) is an important volatile organic compound (VOC) present in petroleum wastewater and the atmosphere. This compound can be degraded by OH radicals via abstraction, addition and substitution mechanisms. Results show that the addition mechanism is dominant and H-abstraction is subdominant, while methyl abstraction and substitution mechanisms are negligible in the gas and aqueous phases. Moreover, H-abstraction products undergo further reactions with O(2), NO, NO(2), H(2)O, and OH radicals in the atmosphere. Time-dependent density functional theory (TDDFT) calculations show that the degraded products, including 2,3,4-trimethylphenyl-nitroperoxoite, 1,2,3-trimethyl-4-nitrobenzene, 1,2,3-trimethyl-5-nitrobenzene, 2,6-dimethylbenzyl nitroperoxoite, 2,3-dimethylphenyl nitroperoxoite, 2,6-dimethylbenzaldehyde, and 2,3-dimethylbenzaldehyde, can photolyze under the sunlight. Kinetically, the calculated total rate constant is 5.57 x 10(-11) cm(3) molecule(-1).s(-1) at 1 atm and 298 K, which is consistent with available experimental values measured in the atmosphere. In addition, the calculated total reaction rate constant in water is close to that in the gas phase. In terms of ecotoxicity, all degradation products are less toxic than the initial reactant to fish, green algae and daphnia. For mammals represented by rats, 1,2,3-TMB and its products are moderately toxic, except for 2,3-dimethylphenol and 2,6-dimethylphenol, which are slightly toxic"
Keywords:		"Animals Rats Kinetics *Wastewater/toxicity Hydroxyl Radical Oxidation-Reduction Atmosphere *Hydrocarbons, Aromatic Nitrobenzenes Mammals 1, 2, 3-Trimethylbenzene Degradation Ecotoxicity Mechanism;"
Notes:		"MedlineZhao, Hui Wang, Shuangjun Sun, Jingyu Zhang, Yunju Tang, Yizhen eng Netherlands 2022/10/23 Sci Total Environ. 2023 Jan 20; 857(Pt 3):159534. doi: 10.1016/j.scitotenv.2022.159534. Epub 2022 Oct 20"