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Butyl {[3-(4-ethoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate
CCCCOC(=O)COc1ccc2c(c1)oc(c(c2=O)Oc3ccc(cc3)OCC)C
InChI=1S/C24H26O7/c1-4-6-13-28-22(25)15-29-19-11-12-20-21(14-19)30-16(3)24(23(20)26)31-18-9-7-17(8-10-18)27-5-2/h7-12,14H,4-6,13,15H2,1-3H3
NBOQRQIFONJGOU-UHFFFAOYSA-N
CSID:1689334, http://www.chemspider.com/Chemical-Structure.1689334.html (accessed 15:16, Jun 16, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.62 (Adapted Stein & Brown method) Melting Pt (deg C): 224.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.47E-011 (Modified Grain method) Subcooled liquid VP: 6.14E-009 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): 0.06804 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0082068 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 : 5.63E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.687E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -8.638 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.898 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3616 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4403 (weeks-months) Biowin4 (Primary Survey Model) : 4.0167 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9916 Biowin6 (MITI Non-Linear Model): 0.8619 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2336 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): 8.19E-007 Pa (6.14E-009 mm Hg) Log Koa (Koawin est ): 13.898 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.66 Octanol/air (Koa) model: 19.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 251.1429 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.511 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): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.787E+004 Log Koc: 4.762 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 = 2.507 (BCF = 321.3) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 5.63E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.148E+007 hours (8.948E+005 days) Half-Life from Model Lake : 2.343E+008 hours (9.762E+006 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.67 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 0.0117 0.497 1000 Water 8.86 900 1000 Soil 56 1.8e+003 1000 Sediment 35.2 8.1e+003 0 Persistence Time: 1.74e+003 hr
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