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- Double-bond stereo
(2E)-3-Phenyl-2-propen-1-yl valerate
CCCCC(=O)OC/C=C/c1ccccc1
InChI=1S/C14H18O2/c1-2-3-11-14(15)16-12-7-10-13-8-5-4-6-9-13/h4-10H,2-3,11-12H2,1H3/b10-7+
FLSKWIBFXUNBAW-JXMROGBWSA-N
CSID:4519397, http://www.chemspider.com/Chemical-Structure.4519397.html (accessed 14:01, Jun 16, 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) = 4.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 304.70 (Adapted Stein & Brown method) Melting Pt (deg C): 51.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000874 (Modified Grain method) Subcooled liquid VP: 0.00152 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): 7.167 log Kow used: 4.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5743 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: 7.92E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.503E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.32 (KowWin est) Log Kaw used: -3.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.326 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0543 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1773 (weeks ) Biowin4 (Primary Survey Model) : 4.0357 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6580 Biowin6 (MITI Non-Linear Model): 0.7436 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3086 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): 0.203 Pa (0.00152 mm Hg) Log Koa (Koawin est ): 7.326 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.48E-005 Octanol/air (Koa) model: 5.2E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000534 Mackay model : 0.00118 Octanol/air (Koa) model: 0.000416 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.8128 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 70.4128 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.043 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): 0.000859 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2990 Log Koc: 3.476 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.798E-001 L/mol-sec Kb Half-Life at pH 8: 44.625 days Kb Half-Life at pH 7: 1.222 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.627 (BCF = 424.1) log Kow used: 4.32 (estimated) Volatilization from Water: Henry LC: 7.92E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 110.7 hours (4.614 days) Half-Life from Model Lake : 1332 hours (55.49 days) Removal In Wastewater Treatment: Total removal: 46.51 percent Total biodegradation: 0.45 percent Total sludge adsorption: 45.84 percent Total to Air: 0.23 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.2 2.03 1000 Water 22.5 360 1000 Soil 71.5 720 1000 Sediment 5.79 3.24e+003 0 Persistence Time: 484 hr
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