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3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl benzoate
Cc1c(c(=O)c2ccc(cc2o1)OC(=O)c3ccccc3)c4ccc5c(c4)OCCO5
InChI=1S/C25H18O6/c1-15-23(17-7-10-20-22(13-17)29-12-11-28-20)24(26)19-9-8-18(14-21(19)30-15)31-25(27)16-5-3-2-4-6-16/h2-10,13-14H,11-12H2,1H3
PZBZFLPARLTAGB-UHFFFAOYSA-N
CSID:2756880, http://www.chemspider.com/Chemical-Structure.2756880.html (accessed 04:04, May 18, 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.05 (Adapted Stein & Brown method) Melting Pt (deg C): 234.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.56E-012 (Modified Grain method) Subcooled liquid VP: 1.73E-009 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): 1.497 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6162 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 : 1.15E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.482E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -9.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.098 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2965 Biowin2 (Non-Linear Model) : 0.1130 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3476 (weeks-months) Biowin4 (Primary Survey Model) : 3.5191 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2631 Biowin6 (MITI Non-Linear Model): 0.0290 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8059 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): 2.31E-007 Pa (1.73E-009 mm Hg) Log Koa (Koawin est ): 13.098 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13 Octanol/air (Koa) model: 3.08 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 272.4669 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.264 Min Ozone Reaction: OVERALL Ozone Rate Constant = 30.874998 E-17 cm3/molecule-sec Half-Life = 0.037 Days (at 7E11 mol/cm3) Half-Life = 53.449 Min Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 507.6 Log Koc: 2.705 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.229E+000 L/mol-sec Kb Half-Life at pH 8: 3.598 days Kb Half-Life at pH 7: 35.982 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.364 (BCF = 23.14) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 1.15E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.036E+008 hours (4.318E+006 days) Half-Life from Model Lake : 1.131E+009 hours (4.711E+007 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 0.0153 0.458 1000 Water 16 900 1000 Soil 81.8 1.8e+003 1000 Sediment 2.2 8.1e+003 0 Persistence Time: 1.2e+003 hr
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