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Ethyl 2-(diethoxyphosphoryl)-4-(3,3-dimethyl-2-oxiranyl)butanoate
O=P(OCC)(OCC)C(C(=O)OCC)CCC1OC1(C)C
InChI=1S/C14H27O6P/c1-6-17-13(15)11(9-10-12-14(4,5)20-12)21(16,18-7-2)19-8-3/h11-12H,6-10H2,1-5H3
HDSDQPRFMFPTLU-UHFFFAOYSA-N
CSID:9946306, http://www.chemspider.com/Chemical-Structure.9946306.html (accessed 06:30, May 13, 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) = 2.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 365.61 (Adapted Stein & Brown method) Melting Pt (deg C): 87.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-005 (Modified Grain method) Subcooled liquid VP: 5.61E-005 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): 60.49 log Kow used: 2.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15543 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.68E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.886E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.55 (KowWin est) Log Kaw used: -8.718 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.268 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2370 Biowin2 (Non-Linear Model) : 0.0665 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4063 (weeks-months) Biowin4 (Primary Survey Model) : 3.4485 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3769 Biowin6 (MITI Non-Linear Model): 0.1164 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0221 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): 0.00748 Pa (5.61E-005 mm Hg) Log Koa (Koawin est ): 11.268 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000401 Octanol/air (Koa) model: 0.0455 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0143 Mackay model : 0.0311 Octanol/air (Koa) model: 0.784 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.8270 E-12 cm3/molecule-sec Half-Life = 0.233 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.801 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0227 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.374E+004 Log Koc: 4.138 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.453E-002 L/mol-sec Kb Half-Life at pH 8: 1.512 years Kb Half-Life at pH 7: 15.118 years Total Ka (acid-catalyzed) at 25 deg C : 1.197E+000 L/mol-sec Ka Half-Life at pH 7: 67.037 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.262 (BCF = 18.28) log Kow used: 2.55 (estimated) Volatilization from Water: Henry LC: 4.68E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.246E+007 hours (9.359E+005 days) Half-Life from Model Lake : 2.45E+008 hours (1.021E+007 days) Removal In Wastewater Treatment: Total removal: 3.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.14 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 0.000389 5.6 1000 Water 15.6 900 1000 Soil 84.3 1.8e+003 1000 Sediment 0.14 8.1e+003 0 Persistence Time: 1.66e+003 hr
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