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2-Methyl-2-propanyl {[3-(2-ethoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate
CCOc1ccccc1Oc2coc3cc(ccc3c2=O)OCC(=O)OC(C)(C)C
InChI=1S/C23H24O7/c1-5-26-17-8-6-7-9-18(17)29-20-13-28-19-12-15(10-11-16(19)22(20)25)27-14-21(24)30-23(2,3)4/h6-13H,5,14H2,1-4H3
BDKHJIMVSRUWRK-UHFFFAOYSA-N
CSID:1092069, http://www.chemspider.com/Chemical-Structure.1092069.html (accessed 23:13, Jul 5, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.00 (Adapted Stein & Brown method) Melting Pt (deg C): 212.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.98E-010 (Modified Grain method) Subcooled liquid VP: 2.91E-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): 3.316 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.564 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 : 1.88E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.877E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -8.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.494 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1174 Biowin2 (Non-Linear Model) : 0.0353 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0598 (months ) Biowin4 (Primary Survey Model) : 3.4407 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5657 Biowin6 (MITI Non-Linear Model): 0.1493 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8188 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): 3.88E-006 Pa (2.91E-008 mm Hg) Log Koa (Koawin est ): 11.494 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.773 Octanol/air (Koa) model: 0.0766 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.965 Mackay model : 0.984 Octanol/air (Koa) model: 0.86 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 263.7314 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.201 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): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 41.63 Log Koc: 1.619 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.213E-001 L/mol-sec Kb Half-Life at pH 8: 9.767 days Kb Half-Life at pH 7: 97.675 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.904 (BCF = 80.19) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 1.88E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.325E+006 hours (2.635E+005 days) Half-Life from Model Lake : 6.9E+007 hours (2.875E+006 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 0.0148 0.825 1000 Water 12.6 1.44e+003 1000 Soil 86.5 2.88e+003 1000 Sediment 0.804 1.3e+004 0 Persistence Time: 1.92e+003 hr
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