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Allyl butyrate
CCCC(=O)OCC=C
InChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h4H,2-3,5-6H2,1H3
RMZIOVJHUJAAEY-UHFFFAOYSA-N
CSID:15490, http://www.chemspider.com/Chemical-Structure.15490.html (accessed 22:31, Apr 24, 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) = 2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 146.72 (Adapted Stein & Brown method) Melting Pt (deg C): -45.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.8 (Mean VP of Antoine & Grain methods) MP (exp database): -80 deg C BP (exp database): 142 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1233 log Kow used: 2.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1435.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.06E-004 atm-m3/mole Group Method: 3.22E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.933E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (KowWin est) Log Kaw used: -1.780 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.980 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8607 Biowin2 (Non-Linear Model) : 0.9949 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0561 (weeks ) Biowin4 (Primary Survey Model) : 3.8918 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8418 Biowin6 (MITI Non-Linear Model): 0.9349 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7858 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): 711 Pa (5.33 mm Hg) Log Koa (Koawin est ): 3.980 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.22E-009 Octanol/air (Koa) model: 2.34E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.52E-007 Mackay model : 3.38E-007 Octanol/air (Koa) model: 1.88E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.4666 E-12 cm3/molecule-sec Half-Life = 0.363 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.356 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 2.45E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 40.3 Log Koc: 1.605 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.798E-001 L/mol-sec Kb Half-Life at pH 8: 44.625 days Kb Half-Life at pH 7: 1.222 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.995 (BCF = 9.882) log Kow used: 2.20 (estimated) Volatilization from Water: Henry LC: 0.000322 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.214 hours Half-Life from Model Lake : 130 hours (5.416 days) Removal In Wastewater Treatment: Total removal: 15.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.15 percent Total to Air: 12.83 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.8 6.31 1000 Water 30.6 360 1000 Soil 67.5 720 1000 Sediment 0.137 3.24e+003 0 Persistence Time: 270 hr
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