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 CH₃ 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 O₂, NO₂, NO, and OH radicals in the atmosphere are studied, as well. The total reaction rate constant is calculated to be 2.36×10⁻¹⁰ cm³ 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.

1,2,4,5-四甲基苯（1,2,4,5-TeMB）作为环境中挥发性有机化合物（VOCs）之一，存在于含油废水中，可发生取代、萃取和加成反应大气和废水中的 OH 自由基。静电势(ESP)和平均局域电离能(ALIE)预测表明，来自CH ₃基团和苯环的H原子是1,2,4,5-TeMB中最活跃的位点。结果表明，气相和水相中的势能面（PES）相似，后者的相关势垒更高。主要通道是从苯环中夺取氢气，次要通道是苯环上的 OH 自由基加成。此外，主要产物与 O ₂、NO的后续反应_{还研究了大气中的2}、NO 和 OH 自由基。总反应速率常数计算为2.36×10 ^-10 cm ³ molecule ^-1 s ^-1在1 atm和298 K的大气中，这与实验数据吻合良好。而水相中的总速率常数远低于气相中的总速率常数。生态毒性分析表明，1,2,4,5-TeMB对鱼类、水溞和绿藻有很强的毒性；OH 在环境中引发的降解会降低其毒性。