3-(4-Chlorophenoxy)-7-hydroxy-2-methyl-4H-chromen-4-one
Cc1c(c(=O)c2ccc(cc2o1)O)Oc3ccc(cc3)Cl
InChI=1S/C16H11ClO4/c1-9-16(21-12-5-2-10(17)3-6-12)15(19)13-7-4-11(18)8-14(13)20-9/h2-8,18H,1H3
OJAZWWUNVFKXOF-UHFFFAOYSA-N
CSID:4652484, http://www.chemspider.com/Chemical-Structure.4652484.html (accessed 09:17, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.04 (Adapted Stein & Brown method) Melting Pt (deg C): 182.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.38E-009 (Modified Grain method) Subcooled liquid VP: 1.93E-007 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): 28.05 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.555 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.37E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.220E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -9.014 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.764 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8075 Biowin2 (Non-Linear Model) : 0.8385 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2413 (months ) Biowin4 (Primary Survey Model) : 3.4174 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4481 Biowin6 (MITI Non-Linear Model): 0.1673 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2689 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): 2.57E-005 Pa (1.93E-007 mm Hg) Log Koa (Koawin est ): 12.764 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.117 Octanol/air (Koa) model: 1.43 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.808 Mackay model : 0.903 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 238.7760 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.538 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 52.500000 E-17 cm3/molecule-sec Half-Life = 0.022 Days (at 7E11 mol/cm3) Half-Life = 31.433 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1324 Log Koc: 3.122 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 = 1.350 (BCF = 22.39) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 2.37E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.298E+007 hours (1.791E+006 days) Half-Life from Model Lake : 4.689E+008 hours (1.954E+007 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 0.000697 0.352 1000 Water 9.16 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.48 1.3e+004 0 Persistence Time: 2.74e+003 hr
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