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7-(2-Oxo-2-phenylethoxy)-4-propyl-2H-chromen-2-one
CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)c3ccccc3
InChI=1S/C20H18O4/c1-2-6-15-11-20(22)24-19-12-16(9-10-17(15)19)23-13-18(21)14-7-4-3-5-8-14/h3-5,7-12H,2,6,13H2,1H3
DNAYCAOJDZXWSU-UHFFFAOYSA-N
CSID:611491, http://www.chemspider.com/Chemical-Structure.611491.html (accessed 03:05, May 22, 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) = 3.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.03 (Adapted Stein & Brown method) Melting Pt (deg C): 185.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.63E-009 (Modified Grain method) Subcooled liquid VP: 1.24E-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): 3.733 log Kow used: 3.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0554 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.988E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.96 (KowWin est) Log Kaw used: -7.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.319 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0351 Biowin2 (Non-Linear Model) : 0.9978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5684 (weeks-months) Biowin4 (Primary Survey Model) : 3.6714 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6304 Biowin6 (MITI Non-Linear Model): 0.5298 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1737 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): 1.65E-005 Pa (1.24E-007 mm Hg) Log Koa (Koawin est ): 11.319 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.181 Octanol/air (Koa) model: 0.0512 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.868 Mackay model : 0.936 Octanol/air (Koa) model: 0.804 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.7811 E-12 cm3/molecule-sec Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.147 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): 0.902 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4249 Log Koc: 3.628 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 = 1.513 (BCF = 32.55) log Kow used: 3.96 (estimated) Volatilization from Water: Henry LC: 1.07E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.824E+005 hours (4.093E+004 days) Half-Life from Model Lake : 1.072E+007 hours (4.466E+005 days) Removal In Wastewater Treatment: Total removal: 28.27 percent Total biodegradation: 0.31 percent Total sludge adsorption: 27.96 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 0.0319 1.37 1000 Water 14.3 900 1000 Soil 82.6 1.8e+003 1000 Sediment 3.08 8.1e+003 0 Persistence Time: 1.35e+003 hr
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