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Studies on 1,2,3-trichloropropane (TCP) and its derivatives


EMSL Project ID
25709

Abstract

The widespread use of 1,2,3-trichloropropane (1,2,3-TCP) as solvents in paint and varnish removal, cleaning and degreasing, etc. has resulted in it becoming an emerging pollutant in the environment . The chemical properties and available toxicity data suggest that sites where contamination by 1,2,3-TCP is significant will pose significant clean-up challenges that are similar to those associated with other dense chlorinated solvents. Although very little research has been reported that focuses specifically on the environmental fate of 1,2,3-trichloropropane (1,2,3-TCP), the Tratnyek group has gathered enough data to show that 1,2,3-TCP can be degraded by a number of abiotic processes, including hydrolysis, elimination, reduction, and oxidation. Several of these processes probably contribute to the natural attenuation of 1,2,3-TCP, and any of these processes could—if appropriately optimized—form the basis for engineered remediation technologies. Using ab initio electronic structure theory this project will determine the thermodynamics and kinetics for all of the likely pathways of abiotic degradation of 1,2,3-TCP, and then use these data to assess under what conditions these reactions might be useful for remediation of groundwater contaminated with 1,2,3-TCP.

Project Details

Project type
Large-Scale EMSL Research
Start Date
2007-05-24
End Date
2010-09-30
Status
Closed

Team

Principal Investigator

Eric Bylaska
Institution
Pacific Northwest National Laboratory

Team Members

Amity Andersen
Institution
Environmental Molecular Sciences Laboratory

Kurt Glaesemann
Institution
Environmental Molecular Sciences Laboratory

Andrew Felmy
Institution
Washington State University

Paul Tratnyek
Institution
Oregon Health & Science University

Michel Dupuis
Institution
University at Albany, State University of New York

David Dixon
Institution
University of Alabama

Marat Valiev
Institution
Environmental Molecular Sciences Laboratory

Related Publications

Bylaska EJ, KR Glaesemann, AR Felmy, M Vasiliu, DA Dixon, and PG Tratnyek. 2010. "Free Energies for Degradation Reactions of 1,2,3-Trichloropropane from ab initio Electronic Structure Theory." Journal of Physical Chemistry A 114(46):12269-12282. doi:10.1021/jp105726u