The atmospheric chemical reaction of 4-tert-butylphenol initiated by OH radicals
Chen Gong A , Xiaomin Sun A B and Chenxi Zhang A
+ Author Affiliations
- Author Affiliations
A Environment Research Institute, Shandong University, Jinan 250100, P.R. China.
B Corresponding author. Email: sxmwch@sdu.edu.cn
Environmental Chemistry 10(2) 111-119 https://doi.org/10.1071/EN12182
Submitted: 23 November 2012 Accepted: 4 April 2013 Published: 15 May 2013
Environmental context. 4-tert-Butylphenol, an environmental endocrine disruptor, can be taken in by humans and animals resulting in reproductive and developmental problems. We report a theoretical study on the degradation mechanism of 4-tert-butylphenol in the atmosphere, and calculate the atmospheric lifetime of this chemical. The data will help our understanding of the behaviour of 4-tert-butylphenol in the environment and thereby provide valuable information about its possible effect on human health.
Abstract. 4-tert-Butylphenol (TBP) is a typical environmental endocrine. In this paper, the OH-initiated degradation mechanism of TBP in the atmosphere is studied at the MPWB1K/6-31+G(d,p)//MPWB1K/6-311+G(3df,2p) level of computational theory. A profile of the potential energy surface is constructed and reaction pathways are analysed. The addition reactions of TBP with OH radicals are more important than abstraction reactions in the atmosphere. In subsequent reactions, O2 and NO may play an important role in the degradation process of TBP. The rate constants are calculated using the transition state theory and a canonical variational transition with small-curvature tunnelling correction. The Arrhenius equations of rate constants in the temperature range of 200–500 K are fitted. The rate constant of the degradation of the TBP at 298.15 K is 3.56 × 10–14 cm3 molecule–1 s–1 and the atmospheric lifetime is 10.8 months according to the pseudo-first-order kinetics.
Additional keywords: addition and abstraction reaction, environmental endocrine, rate constants.
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