3-Methylbutyl 4-oxopentanoate
CC(C)CCOC(=O)CCC(=O)C
InChI=1S/C10H18O3/c1-8(2)6-7-13-10(12)5-4-9(3)11/h8H,4-7H2,1-3H3
NYIALINCMIXBSP-UHFFFAOYSA-N
CSID:455695, http://www.chemspider.com/Chemical-Structure.455695.html (accessed 08:26, Apr 20, 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) = 1.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 236.10 (Adapted Stein & Brown method) Melting Pt (deg C): 15.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0568 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1858 log Kow used: 1.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3245.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.86E-007 atm-m3/mole Group Method: 9.96E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.492E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.69 (KowWin est) Log Kaw used: -4.702 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.392 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8399 Biowin2 (Non-Linear Model) : 0.9818 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9053 (weeks ) Biowin4 (Primary Survey Model) : 3.7858 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7677 Biowin6 (MITI Non-Linear Model): 0.8914 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3154 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): 7.21 Pa (0.0541 mm Hg) Log Koa (Koawin est ): 6.392 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.16E-007 Octanol/air (Koa) model: 6.05E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.5E-005 Mackay model : 3.33E-005 Octanol/air (Koa) model: 4.84E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.0647 E-12 cm3/molecule-sec Half-Life = 1.326 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.915 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.41E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 18.52 Log Koc: 1.268 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.789E-002 L/mol-sec Kb Half-Life at pH 8: 211.730 days Kb Half-Life at pH 7: 5.797 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.599 (BCF = 3.976) log Kow used: 1.69 (estimated) Volatilization from Water: Henry LC: 9.96E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8024 hours (334.3 days) Half-Life from Model Lake : 8.765E+004 hours (3652 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.14 31.8 1000 Water 30.4 360 1000 Soil 68.4 720 1000 Sediment 0.0812 3.24e+003 0 Persistence Time: 523 hr
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