Aqueous Solubility of CL-20

Karakaya, Pelin; Sidhoum, Mohammed; Christodoulatos, Christos; Balas, Wendy; Nicolich, Steven

doi:10.21236/ada436626

Cited by 6 publications

(6 citation statements)

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“…Additional soil model inputs for the five ECs for Demo Area 2 application. Mean of range of values reported by Szecsody et al (2004) for soil a Estimated, Chakka et al 2010 b Average of values estimated with EPI Suite using the MCI and Kow methods; agrees with estimated value from Hazardous Substances Data Bank (HSDB), http://toxnet.nlm.hih.gov National Institute of Standards and Technology (NIST), http://www.nist.gov/ f Measured, Boddu et al 2008 g Interpolated from measured, Spear et al 1989 h Haag et al 1990 i Agency for Toxic Substances and Disease Registry (ATSDR), http://www.atsdr.cdc.gov/ jKarakaya et al (2003) k Estimated with EPI Suite group method l Estimated with EPI Suite bond method m Chemspider http://www.chemspider.com/) predicted from EPI Suite, bond method n…”

supporting

confidence: 64%

Field demonstration and validation of TREECS™ and CTS for the risk assessment of contaminants on Department of Defense (DoD) ranges : ESTCP Project Number ER-201435

Johnson¹,

Weber²,

Dortch³

2017

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The Training Range Environmental Evaluation and Characterization System (TREECS™) was developed to forecast the fate of and risk from munitions constituents (MC), such as high explosives (HE) and metals, within and transported from firing/training ranges to surface water and groundwater. The Chemical Transformation Simulator (CTS) was developed by the U.S. Environmental Protection Agency to provide physicochemical properties of complex organic chemicals. TREECS™ requires such properties for predicting environmental fate of MC. This study validated the capability of TREECS™ and CTS to predict MC (HE RDX) concentrations in receiving waters down-gradient of training/firing ranges for three installations: Demolition Area 2 of Massachusetts Military Reservation, MA.; Artillery Impact Area of the U.S. Military Academy, West Point, NY.; and Zulu Impact Area of Marine Corps Base Camp Pendleton, CA. The study also demonstrated the utility of these modeling system for forecasting the fate of emerging HE NTO, DNAN, and NQ associated with new in-sensitive munitions and evaluating best management practices for reducing down-gradient receiving water concentrations. The overall benefit of this work is to help transition these tools to the user community for use towards ensuring range compliance and sustainability into the future.

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supporting

confidence: 64%

Field demonstration and validation of TREECS™ and CTS for the risk assessment of contaminants on Department of Defense (DoD) ranges : ESTCP Project Number ER-201435

Johnson¹,

Weber²,

Dortch³

2017

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“…This mechanism has not been found in the previous studies on the alkaline hydrolysis of NC. 33,35,36,38,52 Therefore, the use of AMK_Mountain for the unbiased search of TSs via the use of the MD is practical. In future research, to fully understand the alkaline hydrolysis process of NC,…”

Section: Iri and Energy Difference Analysismentioning

confidence: 99%

Automated reaction mechanisms and kinetics with the nudged elastic band method‐based AMK_Mountain and its description of the preliminary alkaline hydrolysis of nitrocellulose monomer

Zhang

Liang

et al. 2022

J Comput Chem

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To improve the transition state (TS) search capability in complex chemical environments, AMK_Mountain is constructed based on the automated reaction mechanisms and kinetics (AutoMeKin) package. AMK_Mountain does not distinguish the reaction type of the TSs, which is beneficial to obtaining a more comprehensive reaction mechanism. In this study, the first step of the alkaline hydrolysis process of nitrocellulose monomer was adopted as the research object, and 730 possible initial configurations are constructed and 22 TSs pass high‐level calculations. Energy difference and interaction region indicator reveal that the first step of alkaline hydrolysis is mainly the combination of nitrogen‐containing functional groups at the positions α and β with hydroxide anions, followed by the formation of nitric acid and the further loss of protons to form nitrate. Overall, in combination with GFN2‐xTB and ORCA, the AMK_Mountain technique provides a reliable method for the location of the TSs in complex environments.

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“…[11][12][13] To the contrary, undegraded nitroaromatic explosives such as 2,4,6-TNT was reported to be increasingly partitioned to soil-immobile phase which inhibited its transport to groundwater. 14 The relatively high aqueous solubility of TNT (130 mg L À1 at 20 C; 15 ) compared to that of RDX (38.9 mg L À1 at 20 C; 16 ) and CL-20 (3.11 mg L À1 at 20 C; 17 ) may contribute towards faster dissolution and transport of TNT into the surface water reserves via surface runoff rather than groundwater reserves via sorption and leaching. Brannon and Myers 18 described the dissolution of cyclic nitramine and nitroaromatic explosives into the aqueous phase as one of the primary processes determining their fate, once released into the environment.…”

Section: Introductionmentioning

confidence: 99%

Application of photo degradation for remediation of cyclic nitramine and nitroaromatic explosives

Mahbub

Nesterenko

2016

RSC Adv.

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Aqueous Solubility of CL-20

Cited by 6 publications

References 0 publications

Field demonstration and validation of TREECS™ and CTS for the risk assessment of contaminants on Department of Defense (DoD) ranges : ESTCP Project Number ER-201435

Field demonstration and validation of TREECS™ and CTS for the risk assessment of contaminants on Department of Defense (DoD) ranges : ESTCP Project Number ER-201435

Automated reaction mechanisms and kinetics with the nudged elastic band method‐based AMK_Mountain and its description of the preliminary alkaline hydrolysis of nitrocellulose monomer

Application of photo degradation for remediation of cyclic nitramine and nitroaromatic explosives

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