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Ethyl [(4-methyl-2-oxo-3-propyl-2H-chromen-7-yl)oxy]acetate
CCCc1c(c2ccc(cc2oc1=O)OCC(=O)OCC)C
InChI=1S/C17H20O5/c1-4-6-14-11(3)13-8-7-12(9-15(13)22-17(14)19)21-10-16(18)20-5-2/h7-9H,4-6,10H2,1-3H3
HQRZZLIDZQUXHW-UHFFFAOYSA-N
CSID:633714, http://www.chemspider.com/Chemical-Structure.633714.html (accessed 07:29, Apr 25, 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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.20 (Adapted Stein & Brown method) Melting Pt (deg C): 156.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.16E-008 (Modified Grain method) Subcooled liquid VP: 1.8E-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): 7.981 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1068 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.98E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.094E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (KowWin est) Log Kaw used: -5.789 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.489 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0829 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7489 (weeks-months) Biowin4 (Primary Survey Model) : 3.9437 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9130 Biowin6 (MITI Non-Linear Model): 0.8901 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9368 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): 0.00024 Pa (1.8E-006 mm Hg) Log Koa (Koawin est ): 9.489 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0125 Octanol/air (Koa) model: 0.000757 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.311 Mackay model : 0.5 Octanol/air (Koa) model: 0.0571 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.3795 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.963 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.406 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 951.8 Log Koc: 2.979 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 = 2.151 (BCF = 141.5) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 3.98E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.567E+004 hours (1069 days) Half-Life from Model Lake : 2.801E+005 hours (1.167E+004 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 0.0125 0.287 1000 Water 17.6 900 1000 Soil 80.4 1.8e+003 1000 Sediment 2.04 8.1e+003 0 Persistence Time: 1.08e+003 hr
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