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3-[4-(Difluoromethoxy)-3-ethoxyphenyl]acrylic acid
CCOc1cc(ccc1OC(F)F)C=CC(=O)O
InChI=1S/C12H12F2O4/c1-2-17-10-7-8(4-6-11(15)16)3-5-9(10)18-12(13)14/h3-7,12H,2H2,1H3,(H,15,16)
CDBYFFWDMLZNDN-UHFFFAOYSA-N
CSID:2660136, http://www.chemspider.com/Chemical-Structure.2660136.html (accessed 11:27, May 11, 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) = 2.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 349.90 (Adapted Stein & Brown method) Melting Pt (deg C): 115.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-005 (Modified Grain method) Subcooled liquid VP: 0.000133 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): 341.1 log Kow used: 2.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.995 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 : 2.38E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.693E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.56 (KowWin est) Log Kaw used: -8.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.572 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9611 Biowin2 (Non-Linear Model) : 0.9888 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8769 (weeks ) Biowin4 (Primary Survey Model) : 4.0150 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5865 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7261 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): 0.0177 Pa (0.000133 mm Hg) Log Koa (Koawin est ): 10.572 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000169 Octanol/air (Koa) model: 0.00916 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00607 Mackay model : 0.0134 Octanol/air (Koa) model: 0.423 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.0260 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 46.6860 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.915 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.749 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): 0.00971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 131.4 Log Koc: 2.118 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: 2.56 (estimated) Volatilization from Water: Henry LC: 2.38E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.953E+006 hours (1.647E+005 days) Half-Life from Model Lake : 4.312E+007 hours (1.797E+006 days) Removal In Wastewater Treatment: Total removal: 3.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.17 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 0.00428 4.77 1000 Water 18.4 360 1000 Soil 81.4 720 1000 Sediment 0.142 3.24e+003 0 Persistence Time: 752 hr
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