Integrated carbon and chlorine isotope modeling: Applications to chlorinated aliphatic hydrocarbons dechlorination

Biao Jin, Stefan B. Haderlein, Massimo Rolle

Research output: Contribution to journalJournal articleResearchpeer-review


We propose a self-consistent method to predict the evolution of carbon and chlorine isotope ratios during degradation of chlorinated hydrocarbons. The method treats explicitly the cleavage of isotopically different C-Cl bonds and thus considers, simultaneously, combined carbon-chlorine isotopologues. To illustrate the proposed modeling approach we focus on the reductive dehalogenation of chlorinated ethenes. We compare our method with the currently available approach, in which carbon and chlorine isotopologues are treated separately. The new approach provides an accurate description of dual-isotope effects regardless of the extent of the isotope fractionation and physical characteristics of the experimental system. We successfully applied the new approach to published experimental results on dehalogenation of chlorinated ethenes both in well-mixed systems and in situations where mass-transfer limitations control the overall rate of biodegradation. The advantages of our self-consistent dual isotope modeling approach proved to be most evident when isotope fractionation factors of carbon and chlorine differed significantly and for systems with mass-transfer limitations, where both physical and (bio)chemical transformation processes affect the observed isotopic values. © 2013 American Chemical Society.
Original languageEnglish
JournalEnvironmental Science and Technology
Issue number3
Pages (from-to)1443-1451
Number of pages9
Publication statusPublished - 2013
Externally publishedYes


  • Chemistry (all)
  • Environmental Chemistry
  • Chemical transformations
  • Chlorinated aliphatic hydrocarbons
  • Chlorinated ethenes
  • Chlorinated hydrocarbon
  • Experimental system
  • Isotope fractionation
  • Isotope ratio
  • Isotopic values
  • Isotopologues
  • Limitations control
  • Modeling approach
  • Overall rate
  • Physical characteristics
  • Reductive dehalogenation
  • Self-consistent method
  • Biodegradation
  • Carbon
  • Dechlorination
  • Hydrocarbons
  • Isotopes
  • Mass transfer
  • Models
  • Chlorine
  • carbon
  • carbon 13
  • chlorinated hydrocarbon
  • chlorine
  • ethylene
  • biodegradation
  • carbon isotope
  • chlorine isotope
  • dechlorination
  • halogenated hydrocarbon
  • integrated approach
  • isotopic fractionation
  • isotopic ratio
  • mass transfer
  • numerical model
  • transformation
  • article
  • chemical model
  • degradation
  • fractionation
  • isotope analysis
  • microcosm
  • reaction analysis
  • reaction time
  • Biodegradation, Environmental
  • Carbon Isotopes
  • Dichloroethylenes
  • Halogenation
  • Hydrocarbons, Chlorinated
  • Models, Theoretical
  • Trichloroethylene
  • Water Pollutants, Chemical

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