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Ethyl butyrate
CCCC(=O)OCC
InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3
OBNCKNCVKJNDBV-UHFFFAOYSA-N
CSID:7475, http://www.chemspider.com/Chemical-Structure.7475.html (accessed 11:45, May 13, 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) = 1.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 125.79 (Adapted Stein & Brown method) Melting Pt (deg C): -56.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 14.6 (Mean VP of Antoine & Grain methods) MP (exp database): -98 deg C BP (exp database): 121.5 deg C VP (exp database): 1.28E+01 mm Hg at 20 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2745 log Kow used: 1.85 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 4900 mg/L (20 deg C) Exper. Ref: RIDDICK,JA ET AL. (1986) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4329.4 mg/L Wat Sol (Exper. database match) = 4900.00 Exper. Ref: RIDDICK,JA ET AL. (1986) 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: 3.15E-004 atm-m3/mole Exper Database: 3.99E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.129E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.85 (KowWin est) Log Kaw used: -1.787 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.637 Log Koa (experimental database): 3.560 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) : 0.8594 Biowin6 (MITI Non-Linear Model): 0.9501 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9268 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): 1.71E+003 Pa (12.8 mm Hg) Log Koa (Exp database): 3.560 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.76E-009 Octanol/air (Koa) model: 8.91E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.35E-008 Mackay model : 1.41E-007 Octanol/air (Koa) model: 7.13E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.3339 E-12 cm3/molecule-sec Half-Life = 3.208 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 38.499 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.02E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 21.85 Log Koc: 1.339 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec Kb Half-Life at pH 8: 128.021 days Kb Half-Life at pH 7: 3.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.722 (BCF = 5.269) log Kow used: 1.85 (estimated) Volatilization from Water: Henry LC: 0.000399 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.681 hours Half-Life from Model Lake : 119.6 hours (4.984 days) Removal In Wastewater Treatment: Total removal: 17.07 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.78 percent Total to Air: 15.21 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 12.3 52 1000 Water 36.4 360 1000 Soil 51.2 720 1000 Sediment 0.111 3.24e+003 0 Persistence Time: 226 hr
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