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11H-Benzo[b]xanthene-6,11,12-trione
c1ccc2c(c1)c(=O)c3c(o2)C(=O)c4ccccc4C3=O
InChI=1S/C17H8O4/c18-14-9-5-1-2-6-10(9)16(20)17-13(14)15(19)11-7-3-4-8-12(11)21-17/h1-8H
KJHOVSCVOBZHSR-UHFFFAOYSA-N
CSID:9992864, http://www.chemspider.com/Chemical-Structure.9992864.html (accessed 02:05, Jul 5, 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) = 2.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.80 (Adapted Stein & Brown method) Melting Pt (deg C): 190.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.26E-009 (Modified Grain method) Subcooled liquid VP: 4.43E-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): 147.6 log Kow used: 2.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9963 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.034E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.41 (KowWin est) Log Kaw used: -11.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.538 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7684 Biowin2 (Non-Linear Model) : 0.4938 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4631 (weeks-months) Biowin4 (Primary Survey Model) : 3.4596 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5045 Biowin6 (MITI Non-Linear Model): 0.3396 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9250 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): 5.91E-005 Pa (4.43E-007 mm Hg) Log Koa (Koawin est ): 13.538 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0508 Octanol/air (Koa) model: 8.47 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.647 Mackay model : 0.802 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.0683 E-12 cm3/molecule-sec Half-Life = 0.427 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.120 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec Half-Life = 1.310 Days (at 7E11 mol/cm3) Half-Life = 31.433 Hrs Fraction sorbed to airborne particulates (phi): 0.725 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 791.8 Log Koc: 2.899 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.315 (BCF = 2.064) log Kow used: 2.41 (estimated) Volatilization from Water: Henry LC: 1.82E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.347E+009 hours (2.228E+008 days) Half-Life from Model Lake : 5.833E+010 hours (2.43E+009 days) Removal In Wastewater Treatment: Total removal: 2.86 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.76 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 5.45e-006 7.72 1000 Water 17 900 1000 Soil 82.9 1.8e+003 1000 Sediment 0.119 8.1e+003 0 Persistence Time: 1.61e+003 hr
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