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2-Methyl-2-propanyl 4-chlorobutanoate
CC(C)(C)OC(=O)CCCCl
InChI=1S/C8H15ClO2/c1-8(2,3)11-7(10)5-4-6-9/h4-6H2,1-3H3
CRSVVUBCNZULGK-UHFFFAOYSA-N
CSID:459885, http://www.chemspider.com/Chemical-Structure.459885.html (accessed 02:41, 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) = 2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 204.42 (Adapted Stein & Brown method) Melting Pt (deg C): -6.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.289 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 162.1 log Kow used: 2.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 434.08 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-004 atm-m3/mole Group Method: 1.44E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.191E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.97 (KowWin est) Log Kaw used: -1.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.952 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5414 Biowin2 (Non-Linear Model) : 0.7262 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5593 (weeks-months) Biowin4 (Primary Survey Model) : 3.5649 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7425 Biowin6 (MITI Non-Linear Model): 0.7152 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4983 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): 35.3 Pa (0.265 mm Hg) Log Koa (Koawin est ): 4.952 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.49E-008 Octanol/air (Koa) model: 2.2E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.07E-006 Mackay model : 6.79E-006 Octanol/air (Koa) model: 1.76E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.7081 E-12 cm3/molecule-sec Half-Life = 6.262 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 75.143 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.93E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 88.92 Log Koc: 1.949 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.327E-002 L/mol-sec Kb Half-Life at pH 8: 241.092 days Kb Half-Life at pH 7: 6.601 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.588 (BCF = 38.73) log Kow used: 2.97 (estimated) Volatilization from Water: Henry LC: 1.44E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 55.71 hours (2.321 days) Half-Life from Model Lake : 719.8 hours (29.99 days) Removal In Wastewater Treatment: Total removal: 6.18 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.30 percent Total to Air: 0.77 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.37 150 1000 Water 18.8 900 1000 Soil 78.4 1.8e+003 1000 Sediment 0.401 8.1e+003 0 Persistence Time: 1.02e+003 hr
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