2,2,2-Trichloro-1-(dimethoxyphosphoryl)ethyl butyrate
CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC
InChI=1S/C8H14Cl3O5P/c1-4-5-6(12)16-7(8(9,10)11)17(13,14-2)15-3/h7H,4-5H2,1-3H3
BKAQXYNWONVOAX-UHFFFAOYSA-N
CSID:21239689, http://www.chemspider.com/Chemical-Structure.21239689.html (accessed 23:18, Mar 28, 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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 331.88 (Adapted Stein & Brown method) Melting Pt (deg C): 77.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000112 (Modified Grain method) BP (exp database): 129 @ 0.5 mm Hg deg C Subcooled liquid VP: 0.000354 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): 292.4 log Kow used: 1.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23448 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.04E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.651E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -7.906 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.616 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2477 Biowin2 (Non-Linear Model) : 0.0078 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8839 (months ) Biowin4 (Primary Survey Model) : 3.1489 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2017 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2771 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): 0.0472 Pa (0.000354 mm Hg) Log Koa (Koawin est ): 9.616 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.36E-005 Octanol/air (Koa) model: 0.00101 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00229 Mackay model : 0.00506 Octanol/air (Koa) model: 0.075 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.4624 E-12 cm3/molecule-sec Half-Life = 1.433 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.200 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00367 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1057 Log Koc: 3.024 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.710E-002 L/mol-sec Kb Half-Life at pH 8: 170.326 days Kb Half-Life at pH 7: 4.663 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.617 (BCF = 4.142) log Kow used: 1.71 (estimated) Volatilization from Water: Henry LC: 3.04E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.486E+006 hours (1.452E+005 days) Half-Life from Model Lake : 3.802E+007 hours (1.584E+006 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 0.00253 34.4 1000 Water 29.8 1.44e+003 1000 Soil 70.1 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.64e+003 hr
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