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Ethyl [(6-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy](phenyl)acetate
CCOC(=O)C(c1ccccc1)Oc2ccc3c4c(c(=O)oc3c2C)CCC4
InChI=1S/C23H22O5/c1-3-26-23(25)21(15-8-5-4-6-9-15)27-19-13-12-17-16-10-7-11-18(16)22(24)28-20(17)14(19)2/h4-6,8-9,12-13,21H,3,7,10-11H2,1-2H3
OJTFXIWFVGBRHM-UHFFFAOYSA-N
CSID:2168752, http://www.chemspider.com/Chemical-Structure.2168752.html (accessed 15:16, 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) = 4.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.69 (Adapted Stein & Brown method) Melting Pt (deg C): 213.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-010 (Modified Grain method) Subcooled liquid VP: 1.56E-008 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): 0.2522 log Kow used: 4.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.049666 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.041E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.94 (KowWin est) Log Kaw used: -7.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.257 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2304 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5324 (weeks-months) Biowin4 (Primary Survey Model) : 3.7732 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6673 Biowin6 (MITI Non-Linear Model): 0.5951 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1557 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): 2.08E-006 Pa (1.56E-008 mm Hg) Log Koa (Koawin est ): 12.257 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.44 Octanol/air (Koa) model: 0.444 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 0.973 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 148.0269 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.867 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.599E+004 Log Koc: 4.415 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 = 3.102 (BCF = 1266) log Kow used: 4.94 (estimated) Volatilization from Water: Henry LC: 1.18E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.652E+005 hours (4.022E+004 days) Half-Life from Model Lake : 1.053E+007 hours (4.387E+005 days) Removal In Wastewater Treatment: Total removal: 75.71 percent Total biodegradation: 0.66 percent Total sludge adsorption: 75.05 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 0.000889 0.0254 1000 Water 12.3 900 1000 Soil 63.1 1.8e+003 1000 Sediment 24.6 8.1e+003 0 Persistence Time: 1.37e+003 hr
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