3-Methylbutyl hexanoate
CCCCCC(=O)OCCC(C)C
InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3
XVSZRAWFCDHCBP-UHFFFAOYSA-N
CSID:15754, http://www.chemspider.com/Chemical-Structure.15754.html (accessed 09:26, Apr 18, 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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 218.34 (Adapted Stein & Brown method) Melting Pt (deg C): -9.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0987 (Mean VP of Antoine & Grain methods) BP (exp database): 225.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 12.56 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.028 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-003 atm-m3/mole Group Method: 2.13E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.926E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -1.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.391 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9415 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2260 (weeks ) Biowin4 (Primary Survey Model) : 4.0770 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7487 Biowin6 (MITI Non-Linear Model): 0.8937 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4416 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): 12.3 Pa (0.0925 mm Hg) Log Koa (Koawin est ): 5.391 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.43E-007 Octanol/air (Koa) model: 6.04E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.79E-006 Mackay model : 1.95E-005 Octanol/air (Koa) model: 4.83E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.4703 E-12 cm3/molecule-sec Half-Life = 1.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.259 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.41E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 390.9 Log Koc: 2.592 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.317E-002 L/mol-sec Kb Half-Life at pH 8: 150.863 days Kb Half-Life at pH 7: 4.130 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.556 (BCF = 359.6) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 0.00213 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.768 hours Half-Life from Model Lake : 133.7 hours (5.572 days) Removal In Wastewater Treatment: Total removal: 63.95 percent Total biodegradation: 0.28 percent Total sludge adsorption: 34.52 percent Total to Air: 29.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.07 24.5 1000 Water 15.4 360 1000 Soil 78.3 720 1000 Sediment 3.24 3.24e+003 0 Persistence Time: 419 hr
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