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4-Hydroxy-9,10-dioxo-9,10-dihydroanthracene-1,3-diyl diacetate
CC(=O)Oc1cc(c(c2c1C(=O)c3ccccc3C2=O)O)OC(=O)C
InChI=1S/C18H12O7/c1-8(19)24-12-7-13(25-9(2)20)18(23)15-14(12)16(21)10-5-3-4-6-11(10)17(15)22/h3-7,23H,1-2H3
MLMDKFYYLSIXKT-UHFFFAOYSA-N
CSID:539255, http://www.chemspider.com/Chemical-Structure.539255.html (accessed 15:10, May 21, 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.40 (Adapted Stein & Brown method) Melting Pt (deg C): 203.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-010 (Modified Grain method) Subcooled liquid VP: 1.22E-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): 2.084 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 79.094 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.03E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.416E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -11.608 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.118 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0634 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7390 (weeks-months) Biowin4 (Primary Survey Model) : 3.8099 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7289 Biowin6 (MITI Non-Linear Model): 0.5961 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1596 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): 1.63E-006 Pa (1.22E-008 mm Hg) Log Koa (Koawin est ): 15.118 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84 Octanol/air (Koa) model: 322 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.5221 E-12 cm3/molecule-sec Half-Life = 7.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 84.324 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 61.43 Log Koc: 1.788 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.360E+001 L/mol-sec Kb Half-Life at pH 8: 4.416 hours Kb Half-Life at pH 7: 1.840 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.166 (BCF = 14.67) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 6.03E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.791E+010 hours (7.463E+008 days) Half-Life from Model Lake : 1.954E+011 hours (8.141E+009 days) Removal In Wastewater Treatment: Total removal: 13.26 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.08 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 4.39e-005 169 1000 Water 11.6 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.86 8.1e+003 0 Persistence Time: 1.84e+003 hr
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