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CAS Num: 003567-69-9

SMILES : Oc3c(N=Nc1ccc(c2ccccc12)S(O[Na])(=O)=O)cc(c4ccccc34)S(O[Na])(=O)=O

CHEM : 1-Naphthalenesulfonic acid, 4-hydroxy-3-[(4-sulfo-1-naphthalenyl)azo]

-, disodium salt

MOL FOR: C20 H12 N2 O7 S2 Na2

MOL WT : 502.43

------------------------------ 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) = -0.00

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

Boiling Pt (deg C): 907.49 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 1.05E-024 (Modified Grain method)

VP (Pa, 25 deg C) : 1.4E-022 (Modified Grain method)

MP (exp database): >300 deg C

Subcooled liquid VP: 5.37E-021 mm Hg (25 deg C, Mod-Grain method)

: 7.16E-019 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 75.57

log Kow used: -0.00 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 3e+004 mg/L ( deg C)

Exper. Ref: GREEN,FJ (1990)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0022571 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:



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

Bond Method : 3.21E-024 atm-m3/mole (3.25E-019 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: 9.185E-027 atm-m3/mole (9.307E-022 Pa-m3/mole)

VP: 1.05E-024 mm Hg (source: MPBPVP)

WS: 75.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.00 (KowWin est)

Log Kaw used: -21.882 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 21.882

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.0443

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2265 (months )

Biowin4 (Primary Survey Model) : 3.2164 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.4988

Biowin6 (MITI Non-Linear Model): 0.0000

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8866

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): 7.16E-019 Pa (5.37E-021 mm Hg)

Log Koa (Koawin est ): 21.882

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

Mackay model : 4.19E+012

Octanol/air (Koa) model: 1.87E+009

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 = 4.9383 E-12 cm3/molecule-sec

Half-Life = 2.166 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 25.991 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 : 2.827E+005 L/kg (MCI method)

Log Koc: 5.451 (MCI method)

Koc : 33.34 L/kg (Kow method)

Log Koc: 1.523 (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) = -0.8611 days (HL = 0.1377 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.353 (BCF = 22.53)

Log BAF Arnot-Gobas method (upper trophic) = 1.353 (BAF = 22.53)

log Kow used: 2.58 (estimated)

Volatilization from Water:

Henry LC: 3.21E-024 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.088E+020 hours (1.703E+019 days)

Half-Life from Model Lake : 4.46E+021 hours (1.858E+020 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 0.00448 52 1000

Water 2.79 1.44e+003 1000

Soil 52.8 2.88e+003 1000

Sediment 44.4 1.3e+004 0

Persistence Time: 4.95e+003 hr

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