Methyl 4-methylpentanoate
CC(C)CCC(=O)OC
InChI=1S/C7H14O2/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3
KBCOVKHULBZKNY-UHFFFAOYSA-N
CSID:16113, http://www.chemspider.com/Chemical-Structure.16113.html (accessed 20:30, 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) = 2.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 134.87 (Adapted Stein & Brown method) Melting Pt (deg C): -56.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.03 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1070 log Kow used: 2.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2361.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.45E-004 atm-m3/mole Group Method: 5.60E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.286E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.26 (KowWin est) Log Kaw used: -1.652 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.912 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8597 Biowin2 (Non-Linear Model) : 0.9947 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0517 (weeks ) Biowin4 (Primary Survey Model) : 3.8889 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7180 Biowin6 (MITI Non-Linear Model): 0.8840 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6553 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): 988 Pa (7.41 mm Hg) Log Koa (Koawin est ): 3.912 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.04E-009 Octanol/air (Koa) model: 2E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.1E-007 Mackay model : 2.43E-007 Octanol/air (Koa) model: 1.6E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.7075 E-12 cm3/molecule-sec Half-Life = 2.272 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.265 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.76E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 33.78 Log Koc: 1.529 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.634E-002 L/mol-sec Kb Half-Life at pH 8: 120.916 days Kb Half-Life at pH 7: 3.310 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.043 (BCF = 11.05) log Kow used: 2.26 (estimated) Volatilization from Water: Henry LC: 0.00056 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.357 hours Half-Life from Model Lake : 121.4 hours (5.058 days) Removal In Wastewater Treatment: Total removal: 21.68 percent Total biodegradation: 0.08 percent Total sludge adsorption: 2.11 percent Total to Air: 19.49 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 10.8 54.5 1000 Water 29.7 360 1000 Soil 59.3 720 1000 Sediment 0.145 3.24e+003 0 Persistence Time: 256 hr
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