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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

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