3-Methylbutyl 3-phenylpropanoate
CC(C)CCOC(=O)CCc1ccccc1
InChI=1S/C14H20O2/c1-12(2)10-11-16-14(15)9-8-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
WDHICFSUJDFSIU-UHFFFAOYSA-N
CSID:494546, http://www.chemspider.com/Chemical-Structure.494546.html (accessed 20:25, Apr 19, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 291.22 (Adapted Stein & Brown method) Melting Pt (deg C): 42.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00217 (Modified Grain method) Subcooled liquid VP: 0.00311 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.295 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2618 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.84E-005 atm-m3/mole Group Method: 1.58E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.188E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -2.622 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.082 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9996 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7997 (weeks ) Biowin4 (Primary Survey Model) : 3.6952 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4842 Biowin6 (MITI Non-Linear Model): 0.5782 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3802 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.415 Pa (0.00311 mm Hg) Log Koa (Koawin est ): 7.082 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.23E-006 Octanol/air (Koa) model: 2.96E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000261 Mackay model : 0.000578 Octanol/air (Koa) model: 0.000237 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.3219 E-12 cm3/molecule-sec Half-Life = 0.868 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.417 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00042 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2506 Log Koc: 3.399 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.825E-002 L/mol-sec Kb Half-Life at pH 8: 117.539 days Kb Half-Life at pH 7: 3.218 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.736 (BCF = 545) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 1.58E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 56.52 hours (2.355 days) Half-Life from Model Lake : 741 hours (30.87 days) Removal In Wastewater Treatment: Total removal: 54.16 percent Total biodegradation: 0.50 percent Total sludge adsorption: 53.27 percent Total to Air: 0.38 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.59 20.8 1000 Water 21.4 360 1000 Soil 69.5 720 1000 Sediment 7.49 3.24e+003 0 Persistence Time: 500 hr
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