Propyl 3-methylbutanoate
CCCOC(=O)CC(C)C
InChI=1S/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3
LSJMDWFAADPNAX-UHFFFAOYSA-N
CSID:10703, http://www.chemspider.com/Chemical-Structure.10703.html (accessed 02:37, 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) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 157.09 (Adapted Stein & Brown method) Melting Pt (deg C): -43.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.05 (Mean VP of Antoine & Grain methods) BP (exp database): 155.9 deg C VP (exp database): 2.59E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 356.7 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 759.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.23E-004 atm-m3/mole Group Method: 7.56E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.623E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -1.529 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.289 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8531 Biowin2 (Non-Linear Model) : 0.9936 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0207 (weeks ) Biowin4 (Primary Survey Model) : 3.8686 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7256 Biowin6 (MITI Non-Linear Model): 0.8865 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6813 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): 345 Pa (2.59 mm Hg) Log Koa (Koawin est ): 4.289 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.69E-009 Octanol/air (Koa) model: 4.78E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.14E-007 Mackay model : 6.95E-007 Octanol/air (Koa) model: 3.82E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.2311 E-12 cm3/molecule-sec Half-Life = 1.717 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.599 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.04E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 62.3 Log Koc: 1.794 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.430E-002 L/mol-sec Kb Half-Life at pH 8: 1.536 years Kb Half-Life at pH 7: 15.360 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.421 (BCF = 26.39) log Kow used: 2.76 (estimated) Volatilization from Water: Henry LC: 0.000756 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.155 hours Half-Life from Model Lake : 124.2 hours (5.175 days) Removal In Wastewater Treatment: Total removal: 27.22 percent Total biodegradation: 0.09 percent Total sludge adsorption: 3.39 percent Total to Air: 23.73 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.93 41.2 1000 Water 22.9 360 1000 Soil 69.9 720 1000 Sediment 0.248 3.24e+003 0 Persistence Time: 312 hr
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