10a-Hydroxy-8-methoxy-3,11-dimethyl-2,10a-dihydro-1H-cyclopenta[b]anthracene-5,10-dione
CC1=C2C=C3C(=O)C4=C(C=C(C=C4)OC)C(=O)C3(C(=C2CC1)C)O
InChI=1S/C20H18O4/c1-10-4-6-13-11(2)20(23)17(9-15(10)13)18(21)14-7-5-12(24-3)8-16(14)19(20)22/h5,7-9,23H,4,6H2,1-3H3
TZXPBWYICRUUSQ-UHFFFAOYSA-N
CSID:9891495, http://www.chemspider.com/Chemical-Structure.9891495.html (accessed 10:25, Mar 29, 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) = 2.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.98 (Adapted Stein & Brown method) Melting Pt (deg C): 198.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-011 (Modified Grain method) Subcooled liquid VP: 1.63E-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): 104.2 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 103.98 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.98E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.973E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -8.389 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.259 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5557 Biowin2 (Non-Linear Model) : 0.1246 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1716 (months ) Biowin4 (Primary Survey Model) : 3.2619 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3230 Biowin6 (MITI Non-Linear Model): 0.0779 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9425 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): 2.17E-007 Pa (1.63E-009 mm Hg) Log Koa (Koawin est ): 11.259 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.8 Octanol/air (Koa) model: 0.0446 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.781 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 289.7025 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.583 Min Ozone Reaction: OVERALL Ozone Rate Constant = 222.621246 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.413 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 105.2 Log Koc: 2.022 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 = 0.669 (BCF = 4.665) log Kow used: 2.87 (estimated) Volatilization from Water: Henry LC: 9.98E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.053E+007 hours (4.389E+005 days) Half-Life from Model Lake : 1.149E+008 hours (4.788E+006 days) Removal In Wastewater Treatment: Total removal: 4.73 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.61 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 0.00347 0.108 1000 Water 17 1.44e+003 1000 Soil 82.7 2.88e+003 1000 Sediment 0.315 1.3e+004 0 Persistence Time: 1.49e+003 hr
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