1,7-Dihydroxy-5a-methyl-12,12a-dihydro-5H-dibenzo[b,h]fluorene-5,6,11,13(5aH)-tetrone
CC12C(CC3=C1C(=O)c4c(cccc4O)C3=O)C(=O)c5c(cccc5O)C2=O
InChI=1S/C22H14O6/c1-22-12(19(26)16-10(21(22)28)5-3-7-14(16)24)8-11-17(22)20(27)15-9(18(11)25)4-2-6-13(15)23/h2-7,12,23-24H,8H2,1H3
XVMQJJJRMHQCGD-UHFFFAOYSA-N
CSID:4440578, http://www.chemspider.com/Chemical-Structure.4440578.html (accessed 16:45, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.97 (Adapted Stein & Brown method) Melting Pt (deg C): 254.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.81E-015 (Modified Grain method) Subcooled liquid VP: 1.21E-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): 13.83 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 789.96 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.19E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.357E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -15.673 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.283 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6443 Biowin2 (Non-Linear Model) : 0.0175 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1826 (months ) Biowin4 (Primary Survey Model) : 3.1447 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3474 Biowin6 (MITI Non-Linear Model): 0.0615 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6370 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): 1.61E-010 Pa (1.21E-012 mm Hg) Log Koa (Koawin est ): 19.283 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86E+004 Octanol/air (Koa) model: 4.71E+006 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 = 46.6948 E-12 cm3/molecule-sec Half-Life = 0.229 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.749 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 1.545E+005 Log Koc: 5.189 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 = 1.240 (BCF = 17.38) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 5.19E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.183E+014 hours (9.094E+012 days) Half-Life from Model Lake : 2.381E+015 hours (9.921E+013 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 3.14e-005 4.48 1000 Water 9.01 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 1.02 1.3e+004 0 Persistence Time: 2.85e+003 hr
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