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CAS Number: 128-95-0
SMILES : O=C(c(c(C(=O)c1c(N)ccc2N)ccc3)c3)c12
CHEM : 9,10-Anthracenedione, 1,4-diamino-
MOL FOR: C14 H10 N2 O2
MOL WT : 238.25
------------------------------ 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
Log Kow (Exper. database match) = 3.00
Exper. Ref: BAUGHMAN,GL & WEBER,EJ (1991)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 448.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 188.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.13E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.51E-007 (Modified Grain method)
MP (exp database): 268 deg C
VP (exp database): 2.00E-10 mm Hg (2.67E-008 Pa) at 25 deg C
Subcooled liquid VP: 5.06E-008 mm Hg (25 deg C, exp database VP )
: 6.75E-006 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.842
log Kow used: 3.00 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.33 mg/L (25 deg C)
Exper. Ref: BAUGHMAN,GL & WEBER,EJ (1991)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 34.243 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (amino-para)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.97E-016 atm-m3/mole (4.02E-011 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 4.79E-10 atm-m3/mole (4.85E-005 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: 6.064E-011 atm-m3/mole (6.144E-006 Pa-m3/mole)
VP: 1.13E-009 mm Hg (source: MPBPVP)
WS: 5.84 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.00 (exp database)
Log Kaw used: -7.708 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.708
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1803
Biowin2 (Non-Linear Model) : 0.0061
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3578 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2428 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0272
Biowin6 (MITI Non-Linear Model): 0.0119
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0759
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): 6.75E-006 Pa (5.06E-008 mm Hg)
Log Koa (Koawin est ): 10.708
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.445
Octanol/air (Koa) model: 0.0125
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.941
Mackay model : 0.973
Octanol/air (Koa) model: 0.501
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 68.5134 E-12 cm3/molecule-sec
Half-Life = 0.156 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.873 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.957 (Junge-Pankow, Mackay avg)
0.501 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1211 L/kg (MCI method)
Log Koc: 3.083 (MCI method)
Koc : 2761 L/kg (Kow method)
Log Koc: 3.441 (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 = 1.061 (BCF = 11.52 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7215 days (HL = 0.01899 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.892 (BCF = 7.802)
Log BAF Arnot-Gobas method (upper trophic) = 0.892 (BAF = 7.802)
log Kow used: 3.00 (expkow database)
Volatilization from Water:
Henry LC: 4.79E-010 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.887E+006 hours (7.861E+004 days)
Half-Life from Model Lake : 2.058E+007 hours (8.576E+005 days)
Removal In Wastewater Treatment:
Total removal: 5.69 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.57 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 0.0461 3.75 1000
Water 13.5 900 1000
Soil 85.5 1.8e+003 1000
Sediment 0.913 8.1e+003 0
Persistence Time: 1.52e+003 hr