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3-(2-Ethoxyphenoxy)-7-methoxy-2-(trifluoromethyl)-4H-chromen-4-one
CCOc1ccccc1Oc2c(=O)c3ccc(cc3oc2C(F)(F)F)OC
InChI=1S/C19H15F3O5/c1-3-25-13-6-4-5-7-14(13)26-17-16(23)12-9-8-11(24-2)10-15(12)27-18(17)19(20,21)22/h4-10H,3H2,1-2H3
AOSZGHWREVCTCN-UHFFFAOYSA-N
CSID:1329208, http://www.chemspider.com/Chemical-Structure.1329208.html (accessed 17:55, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.24 (Adapted Stein & Brown method) Melting Pt (deg C): 177.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.31E-008 (Modified Grain method) Subcooled liquid VP: 1.28E-006 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): 1.178 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.017077 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.406E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -7.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.327 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5805 Biowin2 (Non-Linear Model) : 0.6174 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5908 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3109 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6392 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3551 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): 0.000171 Pa (1.28E-006 mm Hg) Log Koa (Koawin est ): 11.327 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0176 Octanol/air (Koa) model: 0.0521 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.388 Mackay model : 0.584 Octanol/air (Koa) model: 0.807 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 236.2630 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.543 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 0.486 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.044E+004 Log Koc: 4.703 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 = 1.648 (BCF = 44.51) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 1.59E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.181E+005 hours (2.992E+004 days) Half-Life from Model Lake : 7.834E+006 hours (3.264E+005 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 0.00299 0.768 1000 Water 4.83 4.32e+003 1000 Soil 92.2 8.64e+003 1000 Sediment 2.99 3.89e+004 0 Persistence Time: 6.31e+003 hr
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