7-Methoxy-4-(trifluoromethyl)-2H-chromen-2-one
COc1ccc2c(cc(=O)oc2c1)C(F)(F)F
InChI=1S/C11H7F3O3/c1-16-6-2-3-7-8(11(12,13)14)5-10(15)17-9(7)4-6/h2-5H,1H3
HAZHUELNIGDYQH-UHFFFAOYSA-N
CSID:600007, http://www.chemspider.com/Chemical-Structure.600007.html (accessed 06:59, Mar 29, 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): 322.71 (Adapted Stein & Brown method) Melting Pt (deg C): 87.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000146 (Modified Grain method) Subcooled liquid VP: 0.00058 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): 167 log Kow used: 2.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.109 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.07E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.809E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.56 (KowWin est) Log Kaw used: -3.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.243 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4170 Biowin2 (Non-Linear Model) : 0.5498 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2287 (months ) Biowin4 (Primary Survey Model) : 3.5271 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6081 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7466 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): 0.0773 Pa (0.00058 mm Hg) Log Koa (Koawin est ): 6.243 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.88E-005 Octanol/air (Koa) model: 4.3E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0014 Mackay model : 0.00309 Octanol/air (Koa) model: 3.44E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.7957 E-12 cm3/molecule-sec Half-Life = 0.239 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.865 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): 0.00225 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 757.7 Log Koc: 2.879 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 = 1.269 (BCF = 18.56) log Kow used: 2.56 (estimated) Volatilization from Water: Henry LC: 5.07E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 182 hours (7.585 days) Half-Life from Model Lake : 2117 hours (88.21 days) Removal In Wastewater Treatment: Total removal: 3.55 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.17 percent Total to Air: 0.28 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.152 3.99 1000 Water 20.1 1.44e+003 1000 Soil 79.5 2.88e+003 1000 Sediment 0.194 1.3e+004 0 Persistence Time: 1.3e+003 hr
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