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Isobutyl 2-{[3-(2,5-dimethylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}propanoate
Cc1ccc(c(c1)Oc2coc3cc(ccc3c2=O)OC(C)C(=O)OCC(C)C)C
InChI=1S/C24H26O6/c1-14(2)12-28-24(26)17(5)29-18-8-9-19-21(11-18)27-13-22(23(19)25)30-20-10-15(3)6-7-16(20)4/h6-11,13-14,17H,12H2,1-5H3
MDODMCFWNLIIQK-UHFFFAOYSA-N
CSID:2070135, http://www.chemspider.com/Chemical-Structure.2070135.html (accessed 13:24, Apr 28, 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) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.15 (Adapted Stein & Brown method) Melting Pt (deg C): 210.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.65E-010 (Modified Grain method) Subcooled liquid VP: 3.43E-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): 0.1805 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5569 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 : 3.88E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.092E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -6.800 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.680 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2797 Biowin2 (Non-Linear Model) : 0.0660 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1847 (months ) Biowin4 (Primary Survey Model) : 3.3828 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2323 Biowin6 (MITI Non-Linear Model): 0.0277 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5888 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): 4.57E-006 Pa (3.43E-008 mm Hg) Log Koa (Koawin est ): 11.680 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.656 Octanol/air (Koa) model: 0.117 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.96 Mackay model : 0.981 Octanol/air (Koa) model: 0.904 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 314.1731 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.512 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): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 177.7 Log Koc: 2.250 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.194E-001 L/mol-sec Kb Half-Life at pH 8: 25.118 days Kb Half-Life at pH 7: 251.178 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.055 (BCF = 1135) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 3.88E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.057E+005 hours (1.274E+004 days) Half-Life from Model Lake : 3.335E+006 hours (1.39E+005 days) Removal In Wastewater Treatment: Total removal: 73.54 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.89 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 0.0152 0.709 1000 Water 9.58 1.44e+003 1000 Soil 67.9 2.88e+003 1000 Sediment 22.5 1.3e+004 0 Persistence Time: 2.12e+003 hr
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