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CAS Number: 84-65-1
SMILES : O=C(c(c(C(=O)c1cccc2)ccc3)c3)c12
CHEM : 9,10-Anthracenedione
MOL FOR: C14 H8 O2
MOL WT : 208.22
------------------------------ 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) = 3.34
Log Kow (Exper. database match) = 3.39
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 363.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 127.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.83E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 5.1E-006 (Modified Grain method)
MP (exp database): 286 deg C
BP (exp database): 377 deg C
VP (exp database): 1.16E-07 mm Hg (1.55E-005 Pa) at 25 deg C
Subcooled liquid VP: 4.42E-005 mm Hg (25 deg C, exp database VP )
: 0.0059 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.923
log Kow used: 3.39 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.35 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.35 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.18E-009 atm-m3/mole (3.22E-004 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.35E-08 atm-m3/mole (2.38E-003 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.675E-009 atm-m3/mole (2.710E-004 Pa-m3/mole)
VP: 3.83E-008 mm Hg (source: MPBPVP)
WS: 3.92 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.39 (exp database)
Log Kaw used: -6.017 (exp database)
Log Koa (KOAWIN v1.10 estimate): 9.407
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6621
Biowin2 (Non-Linear Model) : 0.2986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6941 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5029 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3939
Biowin6 (MITI Non-Linear Model): 0.2979
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7111
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): 0.00589 Pa (4.42E-005 mm Hg)
Log Koa (Koawin est ): 9.407
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000509
Octanol/air (Koa) model: 0.000627
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0181
Mackay model : 0.0391
Octanol/air (Koa) model: 0.0477
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.4984 E-12 cm3/molecule-sec
Half-Life = 7.138 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 85.659 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0286 (Junge-Pankow, Mackay avg)
0.0477 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5012 L/kg (MCI method)
Log Koc: 3.700 (MCI method)
Koc : 5012 L/kg (Kow method)
Log Koc: 3.700 (Kow method)
Experimental Log Koc: 3.7 (database)
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 = 1.319 (BCF = 20.83 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4139 days (HL = 0.3855 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.997 (BCF = 99.4)
Log BAF Arnot-Gobas method (upper trophic) = 1.997 (BAF = 99.4)
log Kow used: 3.39 (expkow database)
Volatilization from Water:
Henry LC: 2.35E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.595E+004 hours (1498 days)
Half-Life from Model Lake : 3.923E+005 hours (1.635E+004 days)
Removal In Wastewater Treatment:
Total removal: 10.76 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.60 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 0.283 171 1000
Water 11.6 900 1000
Soil 84.8 1.8e+003 1000
Sediment 3.36 8.1e+003 0
Persistence Time: 1.74e+003 hr