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- Double-bond stereo
(2E)-3-Phenyl-2-propen-1-yl 3-methylbutanoate
CC(C)CC(=O)OC/C=C/c1ccccc1
InChI=1S/C14H18O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-9,12H,10-11H2,1-2H3/b9-6+
FOCMOGKCPPTERB-RMKNXTFCSA-N
CSID:4511744, http://www.chemspider.com/Chemical-Structure.4511744.html (accessed 15:47, Jun 14, 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) = 4.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 295.86 (Adapted Stein & Brown method) Melting Pt (deg C): 32.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0021 (Modified Grain method) Subcooled liquid VP: 0.00243 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): 8.282 log Kow used: 4.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.342 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-005 atm-m3/mole Group Method: 9.52E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.283E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.25 (KowWin est) Log Kaw used: -3.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.256 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9459 Biowin2 (Non-Linear Model) : 0.9969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8790 (weeks ) Biowin4 (Primary Survey Model) : 3.7666 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5089 Biowin6 (MITI Non-Linear Model): 0.5314 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3289 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): 0.324 Pa (0.00243 mm Hg) Log Koa (Koawin est ): 7.256 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.26E-006 Octanol/air (Koa) model: 4.43E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000334 Mackay model : 0.00074 Octanol/air (Koa) model: 0.000354 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.8045 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 70.4044 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.044 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.823 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.000537 (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 : 4.834E-002 L/mol-sec Kb Half-Life at pH 8: 165.952 days Kb Half-Life at pH 7: 4.544 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.571 (BCF = 372.3) log Kow used: 4.25 (estimated) Volatilization from Water: Henry LC: 9.52E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 92.37 hours (3.849 days) Half-Life from Model Lake : 1132 hours (47.15 days) Removal In Wastewater Treatment: Total removal: 42.80 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.09 percent Total to Air: 0.30 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.203 2.03 1000 Water 22.7 360 1000 Soil 72.1 720 1000 Sediment 5 3.24e+003 0 Persistence Time: 480 hr
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