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2-[(4,5-Dihydroxy-10-oxo-9,10-dihydro-9-anthracenyl)carbonyl]phenyl acetate
CC(=O)Oc1ccccc1C(=O)C2c3cccc(c3C(=O)c4c2cccc4O)O
InChI=1S/C23H16O6/c1-12(24)29-18-11-3-2-6-13(18)22(27)19-14-7-4-9-16(25)20(14)23(28)21-15(19)8-5-10-17(21)26/h2-11,19,25-26H,1H3
AKCGRQGFZVKXMY-UHFFFAOYSA-N
CSID:111513, http://www.chemspider.com/Chemical-Structure.111513.html (accessed 01:54, Apr 27, 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.96 (Adapted Stein & Brown method) Melting Pt (deg C): 242.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.99E-014 (Modified Grain method) Subcooled liquid VP: 6.87E-012 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): 0.05728 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.402 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.16E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.668E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -12.054 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.054 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0368 Biowin2 (Non-Linear Model) : 0.9553 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4741 (weeks-months) Biowin4 (Primary Survey Model) : 3.4828 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3372 Biowin6 (MITI Non-Linear Model): 0.1078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7296 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): 9.16E-010 Pa (6.87E-012 mm Hg) Log Koa (Koawin est ): 17.054 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.28E+003 Octanol/air (Koa) model: 2.78E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.7655 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.869 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.615E+004 Log Koc: 4.208 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.306E+000 L/mol-sec Kb Half-Life at pH 8: 6.143 days Kb Half-Life at pH 7: 61.430 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.310 (BCF = 204.1) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 2.16E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.342E+010 hours (2.226E+009 days) Half-Life from Model Lake : 5.827E+011 hours (2.428E+010 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 0.018 1.74 1000 Water 9.26 900 1000 Soil 69.5 1.8e+003 1000 Sediment 21.2 8.1e+003 0 Persistence Time: 1.9e+003 hr
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