3-(4-Chlorophenyl)-7-ethoxy-2H-chromen-2-one
CCOc1ccc2cc(c(=O)oc2c1)c3ccc(cc3)Cl
InChI=1S/C17H13ClO3/c1-2-20-14-8-5-12-9-15(17(19)21-16(12)10-14)11-3-6-13(18)7-4-11/h3-10H,2H2,1H3
DJWLGWBYSDLQBJ-UHFFFAOYSA-N
CSID:600385, http://www.chemspider.com/Chemical-Structure.600385.html (accessed 07:38, Apr 18, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.24 (Adapted Stein & Brown method) Melting Pt (deg C): 163.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.31E-008 (Modified Grain method) Subcooled liquid VP: 1.14E-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): 1.768 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23715 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.647E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -6.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.621 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7280 Biowin2 (Non-Linear Model) : 0.9548 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4101 (weeks-months) Biowin4 (Primary Survey Model) : 3.5546 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4761 Biowin6 (MITI Non-Linear Model): 0.2161 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0114 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): 0.000152 Pa (1.14E-006 mm Hg) Log Koa (Koawin est ): 10.621 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0197 Octanol/air (Koa) model: 0.0103 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.416 Mackay model : 0.612 Octanol/air (Koa) model: 0.451 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.7286 E-12 cm3/molecule-sec Half-Life = 0.182 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.186 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.514 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.198E+004 Log Koc: 4.078 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 = 2.760 (BCF = 575.2) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 1.81E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.61E+004 hours (2337 days) Half-Life from Model Lake : 6.121E+005 hours (2.55E+004 days) Removal In Wastewater Treatment: Total removal: 55.50 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 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 0.0298 0.873 1000 Water 14.5 900 1000 Soil 74.8 1.8e+003 1000 Sediment 10.7 8.1e+003 0 Persistence Time: 1.26e+003 hr
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