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CAS Number: 4424-06-0

SMILES : O=C(n(c(c(n1)ccc2)c2)c1c(c3c(c(c4)C(=O)n(c(c(n5)ccc6)c6)c57)c7cc8)c4)

c38

CHEM : Bisbenzimidazo 2,1-b:2',1'-i benzo lmn 3,8 phenanthroline-8,17-dione

MOL FOR: C26 H12 N4 O2

MOL WT : 412.41

------------------------------ EPI SUMMARY (v4.10) --------------------------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 4.58

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 723.73 (Adapted Stein & Brown method)

Melting Pt (deg C): 317.11 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.99E-017 (Modified Grain method)

VP (Pa, 25 deg C) : 2.65E-015 (Modified Grain method)

Subcooled liquid VP: 3.85E-014 mm Hg (25 deg C, Mod-Grain method)

: 5.13E-012 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.02441

log Kow used: 4.58 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0028889 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Imidazoles

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.80E-015 atm-m3/mole (1.83E-010 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: 4.424E-016 atm-m3/mole (4.482E-011 Pa-m3/mole)

VP: 1.99E-017 mm Hg (source: MPBPVP)

WS: 0.0244 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 4.58 (KowWin est)

Log Kaw used: -13.133 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 17.713

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5512

Biowin2 (Non-Linear Model) : 0.0548

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2878 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2527 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.4162

Biowin6 (MITI Non-Linear Model): 0.0004

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3091

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): 5.13E-012 Pa (3.85E-014 mm Hg)

Log Koa (Koawin est ): 17.713

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 5.84E+005

Octanol/air (Koa) model: 1.27E+005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 135.3817 E-12 cm3/molecule-sec

Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.948 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.47E+004 L/kg (MCI method)

Log Koc: 4.393 (MCI method)

Koc : 6262 L/kg (Kow method)

Log Koc: 3.797 (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 = 2.689 (BCF = 488.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8146 days (HL = 0.1532 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.810 (BCF = 64.63)

Log BAF Arnot-Gobas method (upper trophic) = 1.810 (BAF = 64.63)

log Kow used: 4.58 (estimated)

Volatilization from Water:

Henry LC: 1.8E-015 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.606E+011 hours (2.752E+010 days)

Half-Life from Model Lake : 7.206E+012 hours (3.003E+011 days)

Removal In Wastewater Treatment:

Total removal: 60.17 percent

Total biodegradation: 0.55 percent

Total sludge adsorption: 59.61 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 0.0561 1.9 1000

Water 12.7 900 1000

Soil 69.3 1.8e+003 1000

Sediment 17.9 8.1e+003 0

Persistence Time: 1.39e+003 hr

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