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- Double-bond stereo
(2E)-3-(4-Ethoxyphenyl)acrylic acid
CCOc1ccc(cc1)/C=C/C(=O)O
InChI=1S/C11H12O3/c1-2-14-10-6-3-9(4-7-10)5-8-11(12)13/h3-8H,2H2,1H3,(H,12,13)/b8-5+
DZLOUWYGNATKKZ-VMPITWQZSA-N
CSID:613919, http://www.chemspider.com/Chemical-Structure.613919.html (accessed 08:30, Apr 24, 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 330.26 (Adapted Stein & Brown method) Melting Pt (deg C): 105.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.33E-005 (Modified Grain method) Subcooled liquid VP: 0.000386 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): 658.6 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 153.02 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-009 atm-m3/mole Group Method: 2.23E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.431E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -7.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.020 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8606 Biowin2 (Non-Linear Model) : 0.9597 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0809 (weeks ) Biowin4 (Primary Survey Model) : 4.0331 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6118 Biowin6 (MITI Non-Linear Model): 0.6036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6185 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): 0.0515 Pa (0.000386 mm Hg) Log Koa (Koawin est ): 10.020 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.83E-005 Octanol/air (Koa) model: 0.00257 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0021 Mackay model : 0.00464 Octanol/air (Koa) model: 0.171 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.6506 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 49.3106 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.751 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.603 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): 0.00337 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 63.4 Log Koc: 1.802 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 2.23E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.64E+005 hours (1.517E+004 days) Half-Life from Model Lake : 3.971E+006 hours (1.655E+005 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 0.0367 4.55 1000 Water 18.7 360 1000 Soil 81.1 720 1000 Sediment 0.164 3.24e+003 0 Persistence Time: 721 hr
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