- Double-bond stereo
(2E)-3-Phenyl-2-propen-1-yl propionate
CCC(=O)OC/C=C/c1ccccc1
InChI=1S/C12H14O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-9H,2,10H2,1H3/b9-6+
KGDJMNKPBUNHGY-RMKNXTFCSA-N
CSID:4511739, http://www.chemspider.com/Chemical-Structure.4511739.html (accessed 10:45, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 274.11 (Adapted Stein & Brown method) Melting Pt (deg C): 23.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00737 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 68.97 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 57.609 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-005 atm-m3/mole Group Method: 3.97E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.675E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -3.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.592 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9592 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9410 (weeks ) Biowin4 (Primary Survey Model) : 3.8071 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6426 Biowin6 (MITI Non-Linear Model): 0.7342 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5743 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): 1.02 Pa (0.00763 mm Hg) Log Koa (Koawin est ): 6.592 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.95E-006 Octanol/air (Koa) model: 9.59E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000107 Mackay model : 0.000236 Octanol/air (Koa) model: 7.67E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.1844 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 67.7844 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.133 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.894 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): 0.000171 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 878.9 Log Koc: 2.944 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.926E-001 L/mol-sec Kb Half-Life at pH 8: 27.415 days Kb Half-Life at pH 7: 274.146 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.871 (BCF = 74.33) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 3.97E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 204.8 hours (8.534 days) Half-Life from Model Lake : 2350 hours (97.92 days) Removal In Wastewater Treatment: Total removal: 10.07 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.70 percent Total to Air: 0.20 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.213 2.07 1000 Water 24.7 360 1000 Soil 74.3 720 1000 Sediment 0.795 3.24e+003 0 Persistence Time: 460 hr
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