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Methyl 4-[(1,3-dioxo-1,3-dihydro-2H-inden-2-ylidene)methyl]benzoate
COC(=O)c1ccc(cc1)C=C2C(=O)c3ccccc3C2=O
InChI=1S/C18H12O4/c1-22-18(21)12-8-6-11(7-9-12)10-15-16(19)13-4-2-3-5-14(13)17(15)20/h2-10H,1H3
AIXJJLCDYFYXKS-UHFFFAOYSA-N
CSID:1554098, http://www.chemspider.com/Chemical-Structure.1554098.html (accessed 05:51, Apr 25, 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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.79 (Adapted Stein & Brown method) Melting Pt (deg C): 175.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.54E-008 (Modified Grain method) Subcooled liquid VP: 9.31E-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): 22.38 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1422 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.68E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.365E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -10.634 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.894 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7962 Biowin2 (Non-Linear Model) : 0.8841 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6485 (weeks-months) Biowin4 (Primary Survey Model) : 3.6105 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4941 Biowin6 (MITI Non-Linear Model): 0.3121 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6924 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): 0.000124 Pa (9.31E-007 mm Hg) Log Koa (Koawin est ): 13.894 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0242 Octanol/air (Koa) model: 19.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.466 Mackay model : 0.659 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.2010 E-12 cm3/molecule-sec Half-Life = 0.877 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.520 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.563 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 290 Log Koc: 2.462 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.404E-002 L/mol-sec Kb Half-Life at pH 8: 182.172 days Kb Half-Life at pH 7: 4.988 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.970 (BCF = 9.337) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 5.68E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.762E+009 hours (7.343E+007 days) Half-Life from Model Lake : 1.922E+010 hours (8.01E+008 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 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 9.15e-006 8.07 1000 Water 12.1 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.497 8.1e+003 0 Persistence Time: 1.82e+003 hr
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