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Butyl {[3-(3-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate
CCCCOC(=O)COc1ccc2c(c1)oc(c(c2=O)Oc3cccc(c3)OC)C
InChI=1S/C23H24O7/c1-4-5-11-27-21(24)14-28-17-9-10-19-20(13-17)29-15(2)23(22(19)25)30-18-8-6-7-16(12-18)26-3/h6-10,12-13H,4-5,11,14H2,1-3H3
STSRCECVEUCSIN-UHFFFAOYSA-N
CSID:1426296, http://www.chemspider.com/Chemical-Structure.1426296.html (accessed 00:05, Jul 6, 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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.01 (Adapted Stein & Brown method) Melting Pt (deg C): 219.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-010 (Modified Grain method) Subcooled liquid VP: 1.21E-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): 0.2186 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.027332 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-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.532E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -8.761 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.521 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3683 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4713 (weeks-months) Biowin4 (Primary Survey Model) : 4.0370 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9839 Biowin6 (MITI Non-Linear Model): 0.8589 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2076 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): 1.61E-006 Pa (1.21E-008 mm Hg) Log Koa (Koawin est ): 13.521 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86 Octanol/air (Koa) model: 8.15 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 245.7991 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.522 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 28.437500 E-17 cm3/molecule-sec Half-Life = 0.040 Days (at 7E11 mol/cm3) Half-Life = 58.030 Min Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.138E+004 Log Koc: 4.497 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.569E+000 L/mol-sec Kb Half-Life at pH 8: 2.248 days Kb Half-Life at pH 7: 22.479 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.129 (BCF = 134.5) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 4.24E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.804E+007 hours (1.168E+006 days) Half-Life from Model Lake : 3.059E+008 hours (1.275E+007 days) Removal In Wastewater Treatment: Total removal: 68.67 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.06 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 0.0113 0.502 1000 Water 11.9 900 1000 Soil 72.1 1.8e+003 1000 Sediment 16 8.1e+003 0 Persistence Time: 1.51e+003 hr
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