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Ethyl 2,2-dichloropropanoate
CCOC(=O)C(C)(Cl)Cl
InChI=1S/C5H8Cl2O2/c1-3-9-4(8)5(2,6)7/h3H2,1-2H3
TWJKBMRWJYYYFO-UHFFFAOYSA-N
CSID:78108, http://www.chemspider.com/Chemical-Structure.78108.html (accessed 03:50, Jul 4, 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) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 152.29 (Adapted Stein & Brown method) Melting Pt (deg C): -23.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.6 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 485.1 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1788.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.83E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.670E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -2.805 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.265 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4336 Biowin2 (Non-Linear Model) : 0.3167 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4030 (weeks-months) Biowin4 (Primary Survey Model) : 3.4753 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6671 Biowin6 (MITI Non-Linear Model): 0.4070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5112 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): 439 Pa (3.29 mm Hg) Log Koa (Koawin est ): 5.265 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.84E-009 Octanol/air (Koa) model: 4.52E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.47E-007 Mackay model : 5.47E-007 Octanol/air (Koa) model: 3.61E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.9485 E-12 cm3/molecule-sec Half-Life = 11.277 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.97E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 27.01 Log Koc: 1.432 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.483E+002 L/mol-sec Kb Half-Life at pH 8: 21.069 minutes Kb Half-Life at pH 7: 3.512 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.192 (BCF = 15.55) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 3.83E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 21.33 hours Half-Life from Model Lake : 342.3 hours (14.26 days) Removal In Wastewater Treatment: Total removal: 4.96 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.84 percent Total to Air: 2.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.91 271 1000 Water 22 900 1000 Soil 73.9 1.8e+003 1000 Sediment 0.168 8.1e+003 0 Persistence Time: 858 hr
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