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CAS Number: 9004-57-3

SMILES : C(#N)c1cc(N(=O)(=O))cc(C(#N))c1N=Nc2ccc(N(CCCC)CCOC(=O)C)cc2C

CHEM : Azo Dye N5

MOL FOR: C23 H24 N6 O4

MOL WT : 448.49

------------------------------ 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) = 5.83

Log Kow (Exper. database match) = 5.50

Exper. Ref: Hou, M et al. (1991)

Log Kow (Exper. database match) = 5.50

Exper. Ref: BAUGHMAN,GL & WEBER,EJ (1991)

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

Boiling Pt (deg C): 591.80 (Adapted Stein & Brown method)

Melting Pt (deg C): 255.48 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.7E-013 (Modified Grain method)

VP (Pa, 25 deg C) : 4.93E-011 (Modified Grain method)

Subcooled liquid VP: 1.21E-010 mm Hg (25 deg C, Mod-Grain method)

: 1.61E-008 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.006149

log Kow used: 5.50 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 0.00059 mg/L ( deg C)

Exper. Ref: YEN,C ET AL. (1989)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0034368 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:



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

Bond Method : 7.03E-016 atm-m3/mole (7.12E-011 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: 3.551E-011 atm-m3/mole (3.598E-006 Pa-m3/mole)

VP: 3.7E-013 mm Hg (source: MPBPVP)

WS: 0.00615 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.50 (exp database)

Log Kaw used: -13.542 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 19.042

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7332

Biowin2 (Non-Linear Model) : 0.3723

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.6823 (recalcitrant)

Biowin4 (Primary Survey Model) : 3.0506 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.1229

Biowin6 (MITI Non-Linear Model): 0.0000

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.4768

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): 1.61E-008 Pa (1.21E-010 mm Hg)

Log Koa (Koawin est ): 19.042

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

Mackay model : 186

Octanol/air (Koa) model: 2.7E+006

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 = 177.7288 E-12 cm3/molecule-sec

Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.722 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 : 1.315E+004 L/kg (MCI method)

Log Koc: 4.119 (MCI method)

Koc : 1.866E+005 L/kg (Kow method)

Log Koc: 5.271 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.601E-001 L/mol-sec

Kb Half-Life at pH 8: 50.094 days

Kb Half-Life at pH 7: 1.371 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.000 (BCF = 10 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0409 days (HL = 0.09101 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.571 (BCF = 37.27)

Log BAF Arnot-Gobas method (upper trophic) = 1.571 (BAF = 37.27)

log Kow used: 5.50 (expkow database)

Volatilization from Water:

Henry LC: 7.03E-016 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.764E+012 hours (7.349E+010 days)

Half-Life from Model Lake : 1.924E+013 hours (8.017E+011 days)

Removal In Wastewater Treatment:

Total removal: 88.28 percent

Total biodegradation: 0.75 percent

Total sludge adsorption: 87.54 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 1.43e-005 1.44 1000

Water 3.58 4.32e+003 1000

Soil 91 8.64e+003 1000

Sediment 5.45 3.89e+004 0

Persistence Time: 8.58e+003 hr

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