2,2,2-Trichloroethyl dihydrogen phosphate
C(C(Cl)(Cl)Cl)OP(=O)(O)O
InChI=1S/C2H4Cl3O4P/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)
YYQRGCZGSFRBAM-UHFFFAOYSA-N
CSID:5362, http://www.chemspider.com/Chemical-Structure.5362.html (accessed 18:30, Apr 19, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 335.22 (Adapted Stein & Brown method) Melting Pt (deg C): 78.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-006 (Modified Grain method) Subcooled liquid VP: 6.87E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3305 log Kow used: 1.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 60909 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.945E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.13 (KowWin est) Log Kaw used: -11.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.369 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1202 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9606 (months ) Biowin4 (Primary Survey Model) : 3.0615 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1500 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4839 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000916 Pa (6.87E-006 mm Hg) Log Koa (Koawin est ): 12.369 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00328 Octanol/air (Koa) model: 0.574 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.106 Mackay model : 0.208 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.6011 E-12 cm3/molecule-sec Half-Life = 6.680 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 80.163 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.157 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.54 Log Koc: 1.163 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.172 (BCF = 1.487) log Kow used: 1.13 (estimated) Volatilization from Water: Henry LC: 1.41E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.289E+009 hours (2.62E+008 days) Half-Life from Model Lake : 6.861E+010 hours (2.859E+009 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.63e-006 160 1000 Water 41.5 1.44e+003 1000 Soil 58.4 2.88e+003 1000 Sediment 0.0916 1.3e+004 0 Persistence Time: 1.32e+003 hr
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