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Butyl [(2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetate
CCCCOC(=O)COc1ccc2c(c1)oc(c(c2=O)Oc3ccccc3)C
InChI=1S/C22H22O6/c1-3-4-12-25-20(23)14-26-17-10-11-18-19(13-17)27-15(2)22(21(18)24)28-16-8-6-5-7-9-16/h5-11,13H,3-4,12,14H2,1-2H3
AQPFEJJNSVELTQ-UHFFFAOYSA-N
CSID:1532253, http://www.chemspider.com/Chemical-Structure.1532253.html (accessed 15:22, May 23, 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) = 4.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.36 (Adapted Stein & Brown method) Melting Pt (deg C): 208.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.5E-010 (Modified Grain method) Subcooled liquid VP: 4.81E-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): 0.3932 log Kow used: 4.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.053856 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 : 7.17E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.038E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.68 (KowWin est) Log Kaw used: -7.533 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.213 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3787 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6178 (weeks-months) Biowin4 (Primary Survey Model) : 4.0081 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8858 Biowin6 (MITI Non-Linear Model): 0.8102 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2319 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): 6.41E-006 Pa (4.81E-008 mm Hg) Log Koa (Koawin est ): 12.213 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.468 Octanol/air (Koa) model: 0.401 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.944 Mackay model : 0.974 Octanol/air (Koa) model: 0.97 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 244.9695 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.524 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): 0.959 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.003E+004 Log Koc: 4.001 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 = 2.067 (BCF = 116.6) log Kow used: 4.68 (estimated) Volatilization from Water: Henry LC: 7.17E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.597E+006 hours (6.654E+004 days) Half-Life from Model Lake : 1.742E+007 hours (7.258E+005 days) Removal In Wastewater Treatment: Total removal: 65.05 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.46 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 0.0163 0.503 1000 Water 13.5 900 1000 Soil 71.3 1.8e+003 1000 Sediment 15.2 8.1e+003 0 Persistence Time: 1.32e+003 hr
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