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Propyl 2-{[3-(3,5-dimethylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}butanoate
CCCOC(=O)C(CC)Oc1ccc2c(c1)occ(c2=O)Oc3cc(cc(c3)C)C
InChI=1S/C24H26O6/c1-5-9-27-24(26)20(6-2)29-17-7-8-19-21(13-17)28-14-22(23(19)25)30-18-11-15(3)10-16(4)12-18/h7-8,10-14,20H,5-6,9H2,1-4H3
MFEKCRFXQGZIDF-UHFFFAOYSA-N
CSID:2068407, http://www.chemspider.com/Chemical-Structure.2068407.html (accessed 15:25, Jun 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) = 4.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.15 (Adapted Stein & Brown method) Melting Pt (deg C): 214.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-010 (Modified Grain method) Subcooled liquid VP: 2.29E-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): 0.1562 log Kow used: 4.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1224 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 : 3.88E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.676E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.95 (KowWin est) Log Kaw used: -6.800 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.750 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2797 Biowin2 (Non-Linear Model) : 0.0660 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1847 (months ) Biowin4 (Primary Survey Model) : 3.3828 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3814 Biowin6 (MITI Non-Linear Model): 0.0679 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2914 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): 3.05E-006 Pa (2.29E-008 mm Hg) Log Koa (Koawin est ): 11.750 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.983 Octanol/air (Koa) model: 0.138 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.987 Octanol/air (Koa) model: 0.917 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 392.4981 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.621 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.100000 E-17 cm3/molecule-sec Half-Life = 0.225 Days (at 7E11 mol/cm3) Half-Life = 5.393 Hrs Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 217.6 Log Koc: 2.338 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.015E-001 L/mol-sec Kb Half-Life at pH 8: 79.028 days Kb Half-Life at pH 7: 2.164 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.112 (BCF = 1293) log Kow used: 4.95 (estimated) Volatilization from Water: Henry LC: 3.88E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.057E+005 hours (1.274E+004 days) Half-Life from Model Lake : 3.335E+006 hours (1.39E+005 days) Removal In Wastewater Treatment: Total removal: 76.05 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.39 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 0.0124 0.583 1000 Water 9.18 1.44e+003 1000 Soil 65.7 2.88e+003 1000 Sediment 25.1 1.3e+004 0 Persistence Time: 2.17e+003 hr
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