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CAS Number: 1064-48-8

SMILES : c42c(N)c(N=Nc3ccc(N(=O)(=O))cc3)c(S(=O)(=O)O([Na]))cc4cc(S(=O)(=O)O([

Na]))c(N=Nc1ccccc1)c2O

CHEM : 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)a

zo]-6-(phenylazo)-, disodium salt

MOL FOR: C22 H14 N6 O9 S2 Na2

MOL WT : 616.49

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

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

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

Physical Property Inputs:

------------------------------ EPI SUMMARY (v3.20) --------------------------

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 0.82

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

Boiling Pt (deg C): 1049.01 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 4.85E-029 (Modified Grain method)

VP (Pa, 25 deg C) : 6.47E-027 (Modified Grain method)

Subcooled liquid VP: 2.49E-025 mm Hg (25 deg C, Mod-Grain method)

: 3.31E-023 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 35.16

log Kow used: 0.82 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0015162 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Anilines (Aromatic Amines)

Hydrazines

Phenols

Phenol Amines

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

Bond Method : 1.25E-031 atm-m3/mole (1.27E-026 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: 1.119E-030 atm-m3/mole (1.134E-025 Pa-m3/mole)

VP: 4.85E-029 mm Hg (source: MPBPVP)

WS: 35.2 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.82 (KowWin est)

Log Kaw used: -29.292 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 30.112

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.7511

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.3915 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.7872 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -1.2293

Biowin6 (MITI Non-Linear Model): 0.0000

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.1603

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): 3.32E-023 Pa (2.49E-025 mm Hg)

Log Koa (Koawin est ): 30.112

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

Mackay model : 9.04E+016

Octanol/air (Koa) model: 3.18E+017

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 = 2.7519 E-12 cm3/molecule-sec

Half-Life = 3.887 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 46.642 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 : 1.749E+006 L/kg (MCI method)

Log Koc: 6.243 (MCI method)

Koc : 423.3 L/kg (Kow method)

Log Koc: 2.627 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.9471 days (HL = 0.0113 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.811 (BCF = 6.475)

Log BAF Arnot-Gobas method (upper trophic) = 0.811 (BAF = 6.475)

log Kow used: 3.40 (estimated)

Volatilization from Water:

Henry LC: 1.25E-031 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.163E+028 hours (4.846E+026 days)

Half-Life from Model Lake : 1.269E+029 hours (5.286E+027 days)

Removal In Wastewater Treatment:

Total removal: 1.87 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.78 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 1.34e-006 93.3 1000

Water 0.718 4.32e+003 1000

Soil 54.3 8.64e+003 1000

Sediment 44.9 3.89e+004 0

Persistence Time: 1.45e+004 hr

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