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3-(3-Methylphenoxy)-4-oxo-4H-chromen-7-yl 2-ethylbutanoate
CCC(CC)C(=O)Oc1ccc2c(c1)occ(c2=O)Oc3cccc(c3)C
InChI=1S/C22H22O5/c1-4-15(5-2)22(24)27-17-9-10-18-19(12-17)25-13-20(21(18)23)26-16-8-6-7-14(3)11-16/h6-13,15H,4-5H2,1-3H3
CHBVCMVARBZIQF-UHFFFAOYSA-N
CSID:999867, http://www.chemspider.com/Chemical-Structure.999867.html (accessed 10:25, May 14, 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) = 5.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.89 (Adapted Stein & Brown method) Melting Pt (deg C): 193.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.96E-009 (Modified Grain method) Subcooled liquid VP: 1.76E-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): 0.19 log Kow used: 5.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1623 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.24E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.511E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.17 (KowWin est) Log Kaw used: -5.761 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.931 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5933 Biowin2 (Non-Linear Model) : 0.6959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3655 (weeks-months) Biowin4 (Primary Survey Model) : 3.5247 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4283 Biowin6 (MITI Non-Linear Model): 0.1350 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7838 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): 2.35E-005 Pa (1.76E-007 mm Hg) Log Koa (Koawin est ): 10.931 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.128 Octanol/air (Koa) model: 0.0209 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.822 Mackay model : 0.911 Octanol/air (Koa) model: 0.626 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 255.3227 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.503 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.860000 E-17 cm3/molecule-sec Half-Life = 0.616 Days (at 7E11 mol/cm3) Half-Life = 14.787 Hrs Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 725.7 Log Koc: 2.861 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.266E-003 L/mol-sec Kb Half-Life at pH 8: 9.694 years Kb Half-Life at pH 7: 96.938 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.280 (BCF = 1904) log Kow used: 5.17 (estimated) Volatilization from Water: Henry LC: 4.24E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.643E+004 hours (1101 days) Half-Life from Model Lake : 2.885E+005 hours (1.202E+004 days) Removal In Wastewater Treatment: Total removal: 82.41 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.70 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 0.0271 0.941 1000 Water 10 900 1000 Soil 57 1.8e+003 1000 Sediment 33 8.1e+003 0 Persistence Time: 1.58e+003 hr
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