title: Theoretical Investigation on Mechanistic and Kinetic Transformation of 2,2',4,4',5-Pentabromodiphenyl Ether.
abstract: This study investigates the decomposition of 2,2',4,4',5-pentabrominated diphenyl ether (BDE99), a commonly detected pollutant in the environment. Debromination channels yielding tetrabrominated diphenyl ethers and hydrogen abstracting aromatic bromine atom formations play significant roles in the reaction of BDE99 + H, in which the former absolutely predominates bimolecular reactions. Polybrominated dibenzo-p-dioxins (PBDDs) and polybrominated dibenzofurans (PBDFs) can be produced during BDE99 pyrolysis, especially for PBDFs under inert conditions. The expected dominant pathways in a closed system are debromination products and PBDF formations. The bimolecular reaction with hydroxyl radical mainly leads to hydroxylated BDE99s rather than hydroxylated tetrabrominated diphenyl ethers. PBDDs are then generated from ortho-hydroxylated PBDEs. HO2 radical reactions rarely proceed. The total rate constants for the BDE99 reaction with hydrogen atoms and hydroxyl radicals exhibit positive dependence on temperature with values of 1.86 × 10(-14) and 5.24 × 10(-14) cm(3) molecule(-1) s(-1) at 298.15 K, respectively.
authors.affiliation: Environment Research Institute, Shandong University, Jinan 250100, P. R. China.
authors.forename: Haijie
authors.initials: H
authors.lastname: Cao
authors.affiliation: Environment Research Institute, Shandong University, Jinan 250100, P. R. China.
authors.forename: Dandan
authors.initials: D
authors.lastname: Han
authors.affiliation: Environment Research Institute, Shandong University, Jinan 250100, P. R. China.
authors.forename: Mingyue
authors.initials: M
authors.lastname: Li
authors.affiliation: Environment Research Institute, Shandong University, Jinan 250100, P. R. China.
authors.forename: Xin
authors.initials: X
authors.lastname: Li
authors.affiliation: Environment Research Institute, Shandong University, Jinan 250100, P. R. China.
authors.forename: Maoxia
authors.initials: M
authors.lastname: He
authors.affiliation: Environment Research Institute, Shandong University, Jinan 250100, P. R. China.
authors.forename: Wenxing
authors.initials: W
authors.lastname: Wang