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CAS Num: 004548-53-2

SMILES : Cc1cc(C)c(cc1N=Nc3cc(c2ccccc2c3O)S(O[Na])(=O)=O)S(O[Na])(=O)=O

CHEM : 1-Naphthalenesulfonic acid, 3-[(2,4-dimethyl-5-sulfophenyl)azo]-4-hyd

roxy-, disodium salt

MOL FOR: C18 H14 N2 O7 S2 Na2

MOL WT : 480.42

------------------------------ 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) = -0.08

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

Boiling Pt (deg C): 859.79 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 2.88E-023 (Modified Grain method)

VP (Pa, 25 deg C) : 3.84E-021 (Modified Grain method)

Subcooled liquid VP: 1.48E-019 mm Hg (25 deg C, Mod-Grain method)

: 1.97E-017 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1580

log Kow used: -0.08 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.01084 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Hydrazines

Phenols

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

Bond Method : 4.00E-023 atm-m3/mole (4.06E-018 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: 1.152E-026 atm-m3/mole (1.168E-021 Pa-m3/mole)

VP: 2.88E-023 mm Hg (source: MPBPVP)

WS: 1.58E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.08 (KowWin est)

Log Kaw used: -20.786 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 20.706

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0755

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1254 (months )

Biowin4 (Primary Survey Model) : 3.1111 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.3833

Biowin6 (MITI Non-Linear Model): 0.0000

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.2484

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): 1.97E-017 Pa (1.48E-019 mm Hg)

Log Koa (Koawin est ): 20.706

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

Mackay model : 1.52E+011

Octanol/air (Koa) model: 1.25E+008

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 = 5.2531 E-12 cm3/molecule-sec

Half-Life = 2.036 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 24.434 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 : 6.868E+004 L/kg (MCI method)

Log Koc: 4.837 (MCI method)

Koc : 30.11 L/kg (Kow method)

Log Koc: 1.479 (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) = -1.4174 days (HL = 0.03825 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.998 (BCF = 9.948)

Log BAF Arnot-Gobas method (upper trophic) = 0.998 (BAF = 9.948)

log Kow used: 2.50 (estimated)

Volatilization from Water:

Henry LC: 4E-023 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.208E+019 hours (1.337E+018 days)

Half-Life from Model Lake : 3.5E+020 hours (1.458E+019 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 0.0027 48.9 1000

Water 5.22 1.44e+003 1000

Soil 68.8 2.88e+003 1000

Sediment 25.9 1.3e+004 0

Persistence Time: 3.81e+003 hr

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