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- Double-bond stereo
Ethyl (2E)-3-(4-methylphenyl)acrylate
CCOC(=O)/C=C/c1ccc(cc1)C
InChI=1S/C12H14O2/c1-3-14-12(13)9-8-11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3/b9-8+
IMKVSWPEZCELRM-CMDGGOBGSA-N
CSID:556609, http://www.chemspider.com/Chemical-Structure.556609.html (accessed 18:04, Apr 23, 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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 274.10 (Adapted Stein & Brown method) Melting Pt (deg C): 37.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00592 (Modified Grain method) Subcooled liquid VP: 0.00763 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): 61.75 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59.177 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.07E-006 atm-m3/mole Group Method: 1.17E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.400E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -3.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.005 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8858 Biowin2 (Non-Linear Model) : 0.9931 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8441 (weeks ) Biowin4 (Primary Survey Model) : 3.7337 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6264 Biowin6 (MITI Non-Linear Model): 0.6843 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0538 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 ): 7.005 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.95E-006 Octanol/air (Koa) model: 2.48E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000107 Mackay model : 0.000236 Octanol/air (Koa) model: 0.000199 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.3233 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 28.9833 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.876 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.428 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): 0.000171 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 771.8 Log Koc: 2.887 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.133E-002 L/mol-sec Kb Half-Life at pH 8: 1.939 years Kb Half-Life at pH 7: 19.386 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.914 (BCF = 82.12) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 1.17E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 691.6 hours (28.82 days) Half-Life from Model Lake : 7661 hours (319.2 days) Removal In Wastewater Treatment: Total removal: 11.01 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.646 7.11 1000 Water 24.4 360 1000 Soil 74 720 1000 Sediment 0.886 3.24e+003 0 Persistence Time: 471 hr
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