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CAS Number: 2118-39-0

SMILES : c12c(O)c(N=Nc3ccc(N=Nc5ccc(S(=O)(=O)O([Na]))cc5)c4ccc(S(O([Na]))=O)cc

43)c(S(=O)(=O)O([Na]))cc1cc(S(=O)(=O)O([Na]))c(N)c2

CHEM : 2,7-Naphthalenedisulfonic acid, 6-amino-4-hydroxy-3-[[7-sulfo-4-[(4-s

ulfophenyl)azo]-1-naphthalenyl]azo]-, tetrasodium

MOL FOR: C26 H15 N5 O12 S4 Na4

MOL WT : 809.63

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) = -2.36

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

Boiling Pt (deg C): 1246.70 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 3.07E-035 (Modified Grain method)

VP (Pa, 25 deg C) : 4.09E-033 (Modified Grain method)

Subcooled liquid VP: 1.57E-031 mm Hg (25 deg C, Mod-Grain method)

: 2.1E-029 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 73.48

log Kow used: -2.36 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.5652e-006 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 : 5.61E-045 atm-m3/mole (5.68E-040 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: 1.450E-032 atm-m3/mole (1.469E-027 Pa-m3/mole)

VP: 1E-030 mm Hg (source: MPBPVP)

WS: 73.5 mg/L (source: WSKOWWIN)

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

Log Kow used: -2.36 (KowWin est)

Log Kaw used: -42.639 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 40.279

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.8690

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.3516 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.6971 (weeks-months)

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -1.4552

Biowin6 (MITI Non-Linear Model): 0.0000

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.6367

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): 2.09E-029 Pa (1.57E-031 mm Hg)

Log Koa (Koawin est ): 40.279

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

Mackay model : 1.43E+023

Octanol/air (Koa) model: 4.67E+027

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 = 8.1133 E-12 cm3/molecule-sec

Half-Life = 1.318 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.820 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 : 1.178E+008 L/kg (MCI method)

Log Koc: 8.071 (MCI method)

Koc : 4.237 L/kg (Kow method)

Log Koc: 0.627 (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) = -2.9113 days (HL = 0.001227 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.045 (BCF = 0.9021)

Log BAF Arnot-Gobas method (upper trophic) = -0.045 (BAF = 0.9021)

log Kow used: -0.33 (estimated)

Volatilization from Water:

Henry LC: 5.61E-045 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.97E+041 hours (1.237E+040 days)

Half-Life from Model Lake : 3.24E+042 hours (1.35E+041 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 9.09e-014 31.6 1000

Water 0.55 4.32e+003 1000

Soil 52.1 8.64e+003 1000

Sediment 47.3 3.89e+004 0

Persistence Time: 1.51e+004 hr

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