Abstract：
:A Monte Carlo model was developed to characterize the molecular composition of polychlorinated alkane mixtures. The model is based upon a simulation of the free-radical chlorination process by which polychlorinated alkane mixtures are produced industrially from n-alkanes. In the model, the free-radical chlorination reaction was simulated by randomly selecting a position on a partially converted alkane molecule for target by chlorine free-radical attack. The relative reactivities of the hydrogen atoms on the alkane chain towards chlorine free-radical substitution were either determined experimentally or extrapolated from experimental results and incorporated into the model. The result of the simulation is the prediction of the detailed molecular composition of any PCA mixture. Good agreement was found when comparing the distribution of molecules predicted by the model to analytically determined distributions of real PCA mixtures. Results from the model were then coupled with rules describing the action of biological enzymes to estimate the upper limit possible for the aerobic biodegradation of PCA mixtures.
journal_name
Biodegradationjournal_title
Biodegradationauthors
Jensen SR,Brown WA,Heath E,Cooper DGdoi
10.1007/s10532-007-9099-5subject
Has Abstractpub_date
2007-12-01 00:00:00pages
703-17issue
6eissn
0923-9820issn
1572-9729journal_volume
18pub_type
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