[3-(4-methoxyphenoxy)-4-oxo-chromen-7-yl] 2,2-dimethylpropanoate
CC(C)(C)C(=O)Oc1ccc2c(c1)occ(c2=O)Oc3ccc(cc3)OC
InChI=1S/C21H20O6/c1-21(2,3)20(23)27-15-9-10-16-17(11-15)25-12-18(19(16)22)26-14-7-5-13(24-4)6-8-14/h5-12H,1-4H3
AVGDPGKOFWMPPD-UHFFFAOYSA-N
CSID:1001158, http://www.chemspider.com/Chemical-Structure.1001158.html (accessed 07:14, Mar 29, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.74 (Adapted Stein & Brown method) Melting Pt (deg C): 195.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.58E-009 (Modified Grain method) Subcooled liquid VP: 2.24E-007 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): 1.308 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.3226 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 : 1.71E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.327E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -7.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.325 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4857 Biowin2 (Non-Linear Model) : 0.6788 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1658 (months ) Biowin4 (Primary Survey Model) : 3.5140 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5965 Biowin6 (MITI Non-Linear Model): 0.2279 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6135 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): 2.99E-005 Pa (2.24E-007 mm Hg) Log Koa (Koawin est ): 11.325 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.1 Octanol/air (Koa) model: 0.0519 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.784 Mackay model : 0.889 Octanol/air (Koa) model: 0.806 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 215.4389 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.596 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.860000 E-17 cm3/molecule-sec Half-Life = 0.616 Days (at 7E11 mol/cm3) Half-Life = 14.787 Hrs Fraction sorbed to airborne particulates (phi): 0.837 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 123.4 Log Koc: 2.091 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.579E-003 L/mol-sec Kb Half-Life at pH 8: 2.898 years Kb Half-Life at pH 7: 28.980 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.513 (BCF = 326.1) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 1.71E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.572E+005 hours (2.738E+004 days) Half-Life from Model Lake : 7.169E+006 hours (2.987E+005 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 0.018 1.1 1000 Water 11.1 1.44e+003 1000 Soil 83.9 2.88e+003 1000 Sediment 5.01 1.3e+004 0 Persistence Time: 2.06e+003 hr
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