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CAS Number: 1519-36-4
SMILES : O=C(c(c(C(=O)c1c(ccc2C)C)ccc3)c3)c12
CHEM : 9,10-Anthracenedione, 1,4-dimethyl-
MOL FOR: C16 H12 O2
MOL WT : 236.27
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 4.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 386.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 142.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.19E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000158 (Modified Grain method)
MP (exp database): 140.5 deg C
Subcooled liquid VP: 1.74E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00232 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3535
log Kow used: 4.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.1363 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.87E-009 atm-m3/mole (3.92E-004 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: 1.047E-006 atm-m3/mole (1.060E-001 Pa-m3/mole)
VP: 1.19E-006 mm Hg (source: MPBPVP)
WS: 0.353 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.44 (KowWin est)
Log Kaw used: -6.801 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.241
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7581
Biowin2 (Non-Linear Model) : 0.4755
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4824 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3254 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3769
Biowin6 (MITI Non-Linear Model): 0.2153
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2638
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): 0.00232 Pa (1.74E-005 mm Hg)
Log Koa (Koawin est ): 11.241
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00129
Octanol/air (Koa) model: 0.0428
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0446
Mackay model : 0.0938
Octanol/air (Koa) model: 0.774
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.4188 E-12 cm3/molecule-sec
Half-Life = 3.129 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 37.543 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0692 (Junge-Pankow, Mackay avg)
0.774 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.343E+004 L/kg (MCI method)
Log Koc: 4.128 (MCI method)
Koc : 1.909E+004 L/kg (Kow method)
Log Koc: 4.281 (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 = 2.011 (BCF = 102.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5144 days (HL = 0.3059 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.096 (BCF = 124.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.096 (BAF = 124.6)
log Kow used: 4.44 (estimated)
Volatilization from Water:
Henry LC: 3.87E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.325E+005 hours (9689 days)
Half-Life from Model Lake : 2.537E+006 hours (1.057E+005 days)
Removal In Wastewater Treatment:
Total removal: 52.84 percent
Total biodegradation: 0.50 percent
Total sludge adsorption: 52.34 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 0.0271 75.1 1000
Water 10.1 900 1000
Soil 82.1 1.8e+003 1000
Sediment 7.82 8.1e+003 0
Persistence Time: 1.97e+003 hr