Propyl acetate
CCCOC(=O)C
InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3
YKYONYBAUNKHLG-UHFFFAOYSA-N
CSID:7706, http://www.chemspider.com/Chemical-Structure.7706.html (accessed 01:18, Dec 9, 2023)
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) = 1.36 Log Kow (Exper. database match) = 1.24 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 102.30 (Adapted Stein & Brown method) Melting Pt (deg C): -69.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 35.1 (Mean VP of Antoine & Grain methods) MP (exp database): -93 deg C BP (exp database): 101.5 deg C VP (exp database): 3.59E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.006e+004 log Kow used: 1.24 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.89e+004 mg/L (20 deg C) Exper. Ref: STEPHEN,H & STEPHEN,T (1963) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13109 mg/L Wat Sol (Exper. database match) = 18900.00 Exper. Ref: STEPHEN,H & STEPHEN,T (1963) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.09E-004 atm-m3/mole Group Method: 2.23E-004 atm-m3/mole Exper Database: 2.18E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.689E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.24 (exp database) Log Kaw used: -2.050 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.290 Log Koa (experimental database): 3.170 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8731 Biowin2 (Non-Linear Model) : 0.9965 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1137 (weeks ) Biowin4 (Primary Survey Model) : 3.9293 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8517 Biowin6 (MITI Non-Linear Model): 0.9489 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9008 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): 4.79E+003 Pa (35.9 mm Hg) Log Koa (Exp database): 3.170 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.27E-010 Octanol/air (Koa) model: 3.63E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.26E-008 Mackay model : 5.01E-008 Octanol/air (Koa) model: 2.9E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.1964 E-12 cm3/molecule-sec Half-Life = 3.346 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 40.155 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.64E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.31 Log Koc: 1.053 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.025E-001 L/mol-sec Kb Half-Life at pH 8: 78.232 days Kb Half-Life at pH 7: 2.142 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.255 (BCF = 1.798) log Kow used: 1.24 (expkow database) Volatilization from Water: Henry LC: 0.000218 atm-m3/mole (Henry experimental database) Half-Life from Model River: 3.745 hours Half-Life from Model Lake : 125.6 hours (5.233 days) Removal In Wastewater Treatment: Total removal: 11.22 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.68 percent Total to Air: 9.46 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 14.6 75.5 1000 Water 42.6 360 1000 Soil 42.8 720 1000 Sediment 0.0907 3.24e+003 0 Persistence Time: 225 hr
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