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CAS Number: 72-48-0
SMILES : O=C(c(c(C(=O)c1c(O)c(O)cc2)ccc3)c3)c12
CHEM : 9,10-Anthracenedione, 1,2-dihydroxy-
MOL FOR: C14 H8 O4
MOL WT : 240.22
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 433.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 181.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.15E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 9.54E-009 (Modified Grain method)
MP (exp database): 289.5 deg C
BP (exp database): 430 deg C
VP (exp database): 8.76E-10 mm Hg (1.17E-007 Pa) at 25 deg C
Subcooled liquid VP: 3.62E-007 mm Hg (25 deg C, exp database VP )
: 4.82E-005 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 15.79
log Kow used: 3.16 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 400 mg/L ( deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 255.83 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.33E-014 atm-m3/mole (4.39E-009 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.431E-012 atm-m3/mole (1.450E-007 Pa-m3/mole)
VP: 7.15E-011 mm Hg (source: MPBPVP)
WS: 15.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.16 (KowWin est)
Log Kaw used: -11.752 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.912
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8785
Biowin2 (Non-Linear Model) : 0.6245
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7361 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5361 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4107
Biowin6 (MITI Non-Linear Model): 0.2603
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3588
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): 4.83E-005 Pa (3.62E-007 mm Hg)
Log Koa (Koawin est ): 14.912
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0622
Octanol/air (Koa) model: 200
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.692
Mackay model : 0.833
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.8450 E-12 cm3/molecule-sec
Half-Life = 1.086 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.037 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.762 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8610 L/kg (MCI method)
Log Koc: 3.935 (MCI method)
Koc : 8063 L/kg (Kow method)
Log Koc: 3.906 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.168 (BCF = 14.71 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0446 days (HL = 0.009024 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.796 (BCF = 6.249)
Log BAF Arnot-Gobas method (upper trophic) = 0.796 (BAF = 6.249)
log Kow used: 3.16 (estimated)
Volatilization from Water:
Henry LC: 4.33E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.096E+010 hours (8.732E+008 days)
Half-Life from Model Lake : 2.286E+011 hours (9.526E+009 days)
Removal In Wastewater Treatment:
Total removal: 7.30 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.17 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 0.000109 26.1 1000
Water 10.4 900 1000
Soil 84.4 1.8e+003 1000
Sediment 5.2 8.1e+003 0
Persistence Time: 1.94e+003 hr