Methyl 3-methylbutanoate
CC(C)CC(=O)OC
InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
OQAGVSWESNCJJT-UHFFFAOYSA-N
CSID:10687, http://www.chemspider.com/Chemical-Structure.10687.html (accessed 07:48, Apr 16, 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) = 1.77 Log Kow (Exper. database match) = 1.82 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 111.74 (Adapted Stein & Brown method) Melting Pt (deg C): -68.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 18.3 (Mean VP of Antoine & Grain methods) BP (exp database): 116.5 deg C VP (exp database): 1.40E+01 mm Hg at 20 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2892 log Kow used: 1.82 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7255.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.10E-004 atm-m3/mole Group Method: 3.97E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.672E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.82 (exp database) Log Kaw used: -1.776 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.596 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8664 Biowin2 (Non-Linear Model) : 0.9957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0827 (weeks ) Biowin4 (Primary Survey Model) : 3.9091 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7103 Biowin6 (MITI Non-Linear Model): 0.8815 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6294 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): 1.87E+003 Pa (14 mm Hg) Log Koa (Koawin est ): 3.596 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.61E-009 Octanol/air (Koa) model: 9.68E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.8E-008 Mackay model : 1.29E-007 Octanol/air (Koa) model: 7.75E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.2945 E-12 cm3/molecule-sec Half-Life = 3.247 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 38.959 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.33E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 18.31 Log Koc: 1.263 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.784E-002 L/mol-sec Kb Half-Life at pH 8: 1.231 years Kb Half-Life at pH 7: 12.311 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.701 (BCF = 5.028) log Kow used: 1.82 (expkow database) Volatilization from Water: Henry LC: 0.000397 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.689 hours Half-Life from Model Lake : 119.7 hours (4.988 days) Removal In Wastewater Treatment: Total removal: 17.00 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.77 percent Total to Air: 15.15 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 15 77.9 1000 Water 36 360 1000 Soil 48.9 720 1000 Sediment 0.107 3.24e+003 0 Persistence Time: 230 hr
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