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CAS Num: 000915-67-3

SMILES : [Na]Oc4c(N=Nc1ccc(c2ccccc12)S(O[Na])(=O)=O)c3ccc(cc3cc4S(O[Na])(=O)=O

)S(O[Na])(=O)=O

CHEM : 2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-[(4-sulfo-1-naphthalenyl)

azo]-, trisodium salt

MOL FOR: C20 H10 N2 O10 S3 Na4

MOL WT : 626.45

------------------------------ 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) = -5.13

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

Boiling Pt (deg C): 981.11 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 5.82E-025 (Modified Grain method)

VP (Pa, 25 deg C) : 7.76E-023 (Modified Grain method)

Subcooled liquid VP: 2.98E-021 mm Hg (25 deg C, Mod-Grain method)

: 3.98E-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): 7.382e+004

log Kow used: -5.13 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 6e+004 mg/L (25 deg C)

Exper. Ref: GREEN,FJ (1990)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.1689e-005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Hydrazines

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

Bond Method : 2.68E-030 atm-m3/mole (2.72E-025 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: 6.499E-030 atm-m3/mole (6.585E-025 Pa-m3/mole)

VP: 5.82E-025 mm Hg (source: MPBPVP)

WS: 7.38E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: -5.13 (KowWin est)

Log Kaw used: -27.960 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 22.830

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.3062

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1918 (months )

Biowin4 (Primary Survey Model) : 3.1225 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.7230

Biowin6 (MITI Non-Linear Model): 0.0000

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.1680

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): 3.97E-019 Pa (2.98E-021 mm Hg)

Log Koa (Koawin est ): 22.830

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

Mackay model : 7.55E+012

Octanol/air (Koa) model: 1.66E+010

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 = 1.7983 E-12 cm3/molecule-sec

Half-Life = 5.948 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 71.376 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 : 1.941E+006 L/kg (MCI method)

Log Koc: 6.288 (MCI method)

Koc : 0.04846 L/kg (Kow method)

Log Koc: -1.315 (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) = -1.1828 days (HL = 0.06564 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.585 (BCF = 3.85)

Log BAF Arnot-Gobas method (upper trophic) = 0.585 (BAF = 3.85)

log Kow used: 1.63 (estimated)

Volatilization from Water:

Henry LC: 2.68E-030 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.468E+026 hours (2.278E+025 days)

Half-Life from Model Lake : 5.965E+027 hours (2.485E+026 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 5.75e-009 143 1000

Water 1.38 1.44e+003 1000

Soil 43.6 2.88e+003 1000

Sediment 55 1.3e+004 0

Persistence Time: 6.03e+003 hr

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