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Environ Sci Pollut Res Int

Title:		"Investigations on mechanisms, kinetics, and ecotoxicity in OH-initiated degradation of 1,2,4,5-tetramethylbenzene in the environment"
Author(s):		Zhao H; Sun J; Zhang Y; Wang S; Lu C; Tang Y; Guan J; Pan Y;
Address:		"School of Environmental and Municipal Engineering, Qingdao University of Technology, Fushun Road 11, Qingdao, Shandong, 266033, People's Republic of China. College of Chemistry and Environmental engineering, Hubei Normal University, Cihu Road 11, Huangshi, Hubei, 435002, People's Republic of China. College of Chemistry and Chemical Engineering, Mianyang Normal University, Mianyang, 621000, People's Republic of China. School of Environmental and Municipal Engineering, Qingdao University of Technology, Fushun Road 11, Qingdao, Shandong, 266033, People's Republic of China. tangyizhen@qut.edu.cn. College of Chemistry, Tonghua Normal University, Tonghua, 134002, People's Republic of China"
Journal Title:		Environ Sci Pollut Res Int
Year:		2022
Volume:		20220704
Issue:		56
Page Number:		84616 - 84628
DOI:		10.1007/s11356-022-21704-x
ISSN/ISBN:		1614-7499 (Electronic) 0944-1344 (Linking)
Abstract:		"As one of the volatile organic compounds (VOCs) in the environment, 1,2,4,5-tetramethylbenzene (1,2,4,5-TeMB) present in oily wastewater, and it can occur substitution, abstraction, and addition reactions with OH radicals in the atmosphere and wastewater. Electrostatic potential (ESP) and average local ionization energy (ALIE) prediction indicate that H atoms from CH(3) group and the benzene ring are the most active sites in 1,2,4,5-TeMB. The result shows that potential energy surfaces (PESs) in the gas and aqueous phase are similar, and the relevant barriers in the latter one are higher. The dominant channel is H abstraction from the benzene ring, and the subdominant one is OH radical addition to the benzene ring. Furthermore, subsequent reactions of dominant products with O(2), NO(2), NO, and OH radicals in the atmosphere are studied, as well. The total reaction rate constant is calculated to be 2.36x10(-10) cm(3) molecule(-1) s(-1) at 1 atm and 298 K in the atmosphere, which agrees well with the experimental data. While the total rate constant in the aqueous phase is much lower than that in the gas phase. Ecologic toxicity analysis shows that 1,2,4,5-TeMB is very toxic to fish, daphnia, and green algae; and OH-initiated degradation in the environment will reduce its toxicity"
Keywords:		"Kinetics *Hydroxyl Radical/chemistry *Wastewater Benzene Atmosphere/chemistry 1, 2, 4, 5-Tetramethylbenzene (1, 2, 4, 5-TeMB) Degradation mechanisms Subsequent reactions Toxicity;"
Notes:		"MedlineZhao, Hui Sun, Jingyu Zhang, Yunju Wang, Shuangjun Lu, Chenggang Tang, Yizhen Guan, Jing Pan, Yaru eng Germany 2022/07/06 Environ Sci Pollut Res Int. 2022 Dec; 29(56):84616-84628. doi: 10.1007/s11356-022-21704-x. Epub 2022 Jul 4"