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CAS Num: 003734-67-6

SMILES : c1ccccc1N=Nc2c(O)c3c(NC(=O)C)cc(S(=O)(=O)O[Na])cc3cc2S(=O)(=O)O[Na]

CHEM : 2,7-Naphthalenedisulfonic acid, 5-(acetylamino)-4-hydroxy-3-(phenylaz

o)-, disodium salt

MOL FOR: C18 H13 N3 O8 S2 Na2

MOL WT : 509.42

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

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

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

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

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = -2.07

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

Boiling Pt (deg C): 956.04 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.5E-026 (Modified Grain method)

VP (Pa, 25 deg C) : 4.67E-024 (Modified Grain method)

Subcooled liquid VP: 1.8E-022 mm Hg (25 deg C, Mod-Grain method)

: 2.39E-020 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 2516

log Kow used: -2.07 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.41505 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Hydrazines

Phenols

Amides

Phenol Amines

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

Bond Method : 3.76E-029 atm-m3/mole (3.81E-024 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: 9.324E-030 atm-m3/mole (9.448E-025 Pa-m3/mole)

VP: 3.5E-026 mm Hg (source: MPBPVP)

WS: 2.52E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: -2.07 (KowWin est)

Log Kaw used: -26.813 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 24.743

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2906

Biowin2 (Non-Linear Model) : 0.0002

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1788 (months )

Biowin4 (Primary Survey Model) : 3.4167 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.4172

Biowin6 (MITI Non-Linear Model): 0.0000

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.0296

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): 2.4E-020 Pa (1.8E-022 mm Hg)

Log Koa (Koawin est ): 24.743

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

Mackay model : 1.25E+014

Octanol/air (Koa) model: 1.36E+012

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 = 2.4644 E-12 cm3/molecule-sec

Half-Life = 4.340 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 52.082 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

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 : 2.097E+004 L/kg (MCI method)

Log Koc: 4.322 (MCI method)

Koc : 2.367 L/kg (Kow method)

Log Koc: 0.374 (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 v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.9714 days (HL = 0.001068 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.020 (BCF = 0.954)

Log BAF Arnot-Gobas method (upper trophic) = -0.020 (BAF = 0.954)

log Kow used: 0.51 (estimated)

Volatilization from Water:

Henry LC: 3.76E-029 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.515E+025 hours (1.464E+024 days)

Half-Life from Model Lake : 3.834E+026 hours (1.598E+025 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 2.51e-006 104 1000

Water 7.14 1.44e+003 1000

Soil 81.4 2.88e+003 1000

Sediment 11.4 1.3e+004 0

Persistence Time: 3.22e+003 hr

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