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3-(4-Chlorophenoxy)-7-methoxy-4H-chromen-4-one
COc1ccc2c(c1)occ(c2=O)Oc3ccc(cc3)Cl
InChI=1S/C16H11ClO4/c1-19-12-6-7-13-14(8-12)20-9-15(16(13)18)21-11-4-2-10(17)3-5-11/h2-9H,1H3
NIETYRKCBXTNLH-UHFFFAOYSA-N
CSID:724144, http://www.chemspider.com/Chemical-Structure.724144.html (accessed 10:26, Apr 26, 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.25 (Adapted Stein & Brown method) Melting Pt (deg C): 160.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-007 (Modified Grain method) Subcooled liquid VP: 3.73E-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): 7.181 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.67832 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 : 8.59E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.487E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -6.454 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.224 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8236 Biowin2 (Non-Linear Model) : 0.9520 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1268 (months ) Biowin4 (Primary Survey Model) : 3.4548 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5853 Biowin6 (MITI Non-Linear Model): 0.3225 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2451 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): 0.000497 Pa (3.73E-006 mm Hg) Log Koa (Koawin est ): 10.224 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00603 Octanol/air (Koa) model: 0.00411 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.179 Mackay model : 0.325 Octanol/air (Koa) model: 0.248 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 231.2446 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.555 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.375000 E-17 cm3/molecule-sec Half-Life = 0.262 Days (at 7E11 mol/cm3) Half-Life = 6.287 Hrs Fraction sorbed to airborne particulates (phi): 0.252 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3137 Log Koc: 3.497 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 = 1.361 (BCF = 22.94) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 8.59E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.186E+005 hours (4941 days) Half-Life from Model Lake : 1.294E+006 hours (5.391E+004 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 0.0177 0.943 1000 Water 12.1 1.44e+003 1000 Soil 85.8 2.88e+003 1000 Sediment 2.06 1.3e+004 0 Persistence Time: 1.93e+003 hr
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