7-Ethoxy-4-(trifluoromethyl)-2H-chromen-2-one
CCOc1ccc2c(cc(=O)oc2c1)C(F)(F)F
InChI=1S/C12H9F3O3/c1-2-17-7-3-4-8-9(12(13,14)15)6-11(16)18-10(8)5-7/h3-6H,2H2,1H3
OLHOIERZAZMHGK-UHFFFAOYSA-N
CSID:115665, http://www.chemspider.com/Chemical-Structure.115665.html (accessed 09:16, Apr 19, 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) = 3.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 335.47 (Adapted Stein & Brown method) Melting Pt (deg C): 96.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.88E-005 (Modified Grain method) Subcooled liquid VP: 0.000291 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): 53.14 log Kow used: 3.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9466 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.74E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.759E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (KowWin est) Log Kaw used: -3.560 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.610 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4103 Biowin2 (Non-Linear Model) : 0.5001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1977 (months ) Biowin4 (Primary Survey Model) : 3.5069 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6158 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7726 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0388 Pa (0.000291 mm Hg) Log Koa (Koawin est ): 6.610 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.73E-005 Octanol/air (Koa) model: 1E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00279 Mackay model : 0.00615 Octanol/air (Koa) model: 8E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.1395 E-12 cm3/molecule-sec Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.560 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.00447 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1397 Log Koc: 3.145 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 = 1.647 (BCF = 44.34) log Kow used: 3.05 (estimated) Volatilization from Water: Henry LC: 6.74E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 141.2 hours (5.884 days) Half-Life from Model Lake : 1675 hours (69.81 days) Removal In Wastewater Treatment: Total removal: 6.49 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.00 percent Total to Air: 0.36 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.121 3.68 1000 Water 15.7 1.44e+003 1000 Soil 83.7 2.88e+003 1000 Sediment 0.444 1.3e+004 0 Persistence Time: 1.48e+003 hr
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