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2-Ethoxyethyl 2-{[3-(3,5-dimethylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}propanoate
CCOCCOC(=O)C(C)Oc1ccc2c(c1)occ(c2=O)Oc3cc(cc(c3)C)C
InChI=1S/C24H26O7/c1-5-27-8-9-28-24(26)17(4)30-18-6-7-20-21(13-18)29-14-22(23(20)25)31-19-11-15(2)10-16(3)12-19/h6-7,10-14,17H,5,8-9H2,1-4H3
BGKKQTVQVCCZNC-UHFFFAOYSA-N
CSID:2068409, http://www.chemspider.com/Chemical-Structure.2068409.html (accessed 14:55, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.20 (Adapted Stein & Brown method) Melting Pt (deg C): 219.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.41E-011 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 1.469 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41.498 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 : 3.42E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.595E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -8.854 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.544 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0753 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1406 (months ) Biowin4 (Primary Survey Model) : 3.3500 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3352 Biowin6 (MITI Non-Linear Model): 0.0396 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5486 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): 1.51E-006 Pa (1.13E-008 mm Hg) Log Koa (Koawin est ): 12.544 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99 Octanol/air (Koa) model: 0.859 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 402.3707 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.139 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): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 20.84 Log Koc: 1.319 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.276E+000 L/mol-sec Kb Half-Life at pH 8: 6.286 days Kb Half-Life at pH 7: 62.861 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.144 (BCF = 139.3) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 3.42E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.535E+007 hours (1.473E+006 days) Half-Life from Model Lake : 3.857E+008 hours (1.607E+007 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 0.00865 0.57 1000 Water 11.6 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 1.61 1.3e+004 0 Persistence Time: 2.05e+003 hr
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