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7-Butoxy-6-chloro-4-ethyl-2H-chromen-2-one
CCCCOc1cc2c(cc1Cl)c(cc(=O)o2)CC
InChI=1S/C15H17ClO3/c1-3-5-6-18-14-9-13-11(8-12(14)16)10(4-2)7-15(17)19-13/h7-9H,3-6H2,1-2H3
OYNSXZYUARPYJO-UHFFFAOYSA-N
CSID:1680634, http://www.chemspider.com/Chemical-Structure.1680634.html (accessed 18:22, Jul 5, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.51 (Adapted Stein & Brown method) Melting Pt (deg C): 139.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.6E-007 (Modified Grain method) Subcooled liquid VP: 9.56E-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): 1.393 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.42864 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.750E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -4.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.968 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8460 Biowin2 (Non-Linear Model) : 0.9944 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7526 (weeks ) Biowin4 (Primary Survey Model) : 3.8525 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6431 Biowin6 (MITI Non-Linear Model): 0.4990 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1464 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00127 Pa (9.56E-006 mm Hg) Log Koa (Koawin est ): 8.968 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00235 Octanol/air (Koa) model: 0.000228 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0783 Mackay model : 0.158 Octanol/air (Koa) model: 0.0179 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.9488 E-12 cm3/molecule-sec Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.570 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.118 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3447 Log Koc: 3.537 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 = 2.957 (BCF = 906.6) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 1.48E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 664.6 hours (27.69 days) Half-Life from Model Lake : 7390 hours (307.9 days) Removal In Wastewater Treatment: Total removal: 68.25 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.61 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.128 1.45 1000 Water 20.4 360 1000 Soil 65.9 720 1000 Sediment 13.5 3.24e+003 0 Persistence Time: 529 hr
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