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- Double-bond stereo
Ethyl (2E)-3-(4-acetoxyphenyl)acrylate
CCOC(=O)/C=C/c1ccc(cc1)OC(=O)C
InChI=1S/C13H14O4/c1-3-16-13(15)9-6-11-4-7-12(8-5-11)17-10(2)14/h4-9H,3H2,1-2H3/b9-6+
IFUFLGMRDPXNFA-RMKNXTFCSA-N
CSID:4511548, http://www.chemspider.com/Chemical-Structure.4511548.html (accessed 09:52, Apr 26, 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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 301.95 (Adapted Stein & Brown method) Melting Pt (deg C): 7.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00176 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 235.7 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 274.33 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.61E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.302E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -5.568 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.008 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9844 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9619 (weeks ) Biowin4 (Primary Survey Model) : 3.9677 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7982 Biowin6 (MITI Non-Linear Model): 0.8404 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5179 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): 0.235 Pa (0.00176 mm Hg) Log Koa (Koawin est ): 8.008 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.28E-005 Octanol/air (Koa) model: 2.5E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000462 Mackay model : 0.00102 Octanol/air (Koa) model: 0.002 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.3344 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 25.9944 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.501 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.938 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.000742 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 208.8 Log Koc: 2.320 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.435E+000 L/mol-sec Kb Half-Life at pH 8: 5.590 days Kb Half-Life at pH 7: 55.904 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.183 (BCF = 15.23) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 6.61E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.356E+004 hours (564.9 days) Half-Life from Model Lake : 1.48E+005 hours (6168 days) Removal In Wastewater Treatment: Total removal: 2.94 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.84 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.459 7.75 1000 Water 24.3 360 1000 Soil 75.1 720 1000 Sediment 0.154 3.24e+003 0 Persistence Time: 529 hr
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