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CAS Number: 5858-81-1

SMILES : c32c(c(c(C(=O)O([Na]))cc3cccc2)O)N=Nc1c(cc(C)cc1)S(=O)(=O)O([Na])

CHEM : 2-Naphthalenecarboxylic acid, 3-hydroxy-4-[(4-methyl-2-sulfophenyl)az

o]-, disodium salt

MOL FOR: C18 H12 N2 O6 S1 Na2

MOL WT : 430.35

------------------------------ EPI SUMMARY (v4.10) --------------------------

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

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

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

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

Physical Property Inputs:

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = -1.90

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

Boiling Pt (deg C): 791.71 (Adapted Stein & Brown method)

Melting Pt (deg C): 348.86 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.19E-021 (Modified Grain method)

VP (Pa, 25 deg C) : 4.25E-019 (Modified Grain method)

Subcooled liquid VP: 1.59E-017 mm Hg (25 deg C, Mod-Grain method)

: 2.12E-015 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.162e+005

log Kow used: -1.90 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.032662 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Hydrazines

Phenols

Salicylates

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

Bond Method : 1.97E-018 atm-m3/mole (1.99E-013 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: 1.555E-026 atm-m3/mole (1.575E-021 Pa-m3/mole)

VP: 3.19E-021 mm Hg (source: MPBPVP)

WS: 1.16E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -1.90 (KowWin est)

Log Kaw used: -16.094 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.194

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4453

Biowin2 (Non-Linear Model) : 0.0004

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2566 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2380 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.0873

Biowin6 (MITI Non-Linear Model): 0.0000

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3297

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): 2.12E-015 Pa (1.59E-017 mm Hg)

Log Koa (Koawin est ): 14.194

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

Mackay model : 1.42E+009

Octanol/air (Koa) model: 38.4

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 = 11.4790 E-12 cm3/molecule-sec

Half-Life = 0.932 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 11.181 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 : 693.7 L/kg (MCI method)

Log Koc: 2.841 (MCI method)

Koc : 0.5043 L/kg (Kow method)

Log Koc: -0.297 (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) = -0.8467 days (HL = 0.1423 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.727 (BCF = 53.39)

Log BAF Arnot-Gobas method (upper trophic) = 1.727 (BAF = 53.39)

log Kow used: 3.63 (estimated)

Volatilization from Water:

Henry LC: 1.97E-018 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.165E+014 hours (2.569E+013 days)

Half-Life from Model Lake : 6.726E+015 hours (2.802E+014 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 0.303 22.4 1000

Water 14.7 900 1000

Soil 84.5 1.8e+003 1000

Sediment 0.562 8.1e+003 0

Persistence Time: 1.41e+003 hr

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