Methyl 4-chlorobutanoate
COC(=O)CCCCl
InChI=1S/C5H9ClO2/c1-8-5(7)3-2-4-6/h2-4H2,1H3
ZZUYIRISBMWFMV-UHFFFAOYSA-N
CSID:69076, http://www.chemspider.com/Chemical-Structure.69076.html (accessed 05:38, 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) = 1.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 163.18 (Adapted Stein & Brown method) Melting Pt (deg C): -36.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23 (Mean VP of Antoine & Grain methods) BP (exp database): 175 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3654 log Kow used: 1.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5505.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-004 atm-m3/mole Group Method: 4.99E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.049E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.61 (KowWin est) Log Kaw used: -2.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.961 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7453 Biowin2 (Non-Linear Model) : 0.9643 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8644 (weeks ) Biowin4 (Primary Survey Model) : 3.7790 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7993 Biowin6 (MITI Non-Linear Model): 0.8452 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9917 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 149 Pa (1.12 mm Hg) Log Koa (Koawin est ): 3.961 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01E-008 Octanol/air (Koa) model: 2.24E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.26E-007 Mackay model : 1.61E-006 Octanol/air (Koa) model: 1.8E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.4239 E-12 cm3/molecule-sec Half-Life = 7.512 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 90.144 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.17E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 21.85 Log Koc: 1.339 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.234E-002 L/mol-sec Kb Half-Life at pH 8: 86.872 days Kb Half-Life at pH 7: 2.378 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.539 (BCF = 3.461) log Kow used: 1.61 (estimated) Volatilization from Water: Henry LC: 4.99E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 138.3 hours (5.763 days) Half-Life from Model Lake : 1607 hours (66.95 days) Removal In Wastewater Treatment: Total removal: 2.29 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 percent Total to Air: 0.28 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.92 180 1000 Water 35.2 360 1000 Soil 58.8 720 1000 Sediment 0.089 3.24e+003 0 Persistence Time: 414 hr
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