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CAS Number: 1936-15-8
SMILES : O([Na])c2ccc1cc(cc(c1c2N=Nc3ccccc3)S(O([Na]))(=O)=O)S(O([Na]))(=O)=O
CHEM : 1,3-Naphthalenedisulfonic acid, 7-hydroxy-8-(phenylazo)-, disodium sa
lt
MOL FOR: C16 H9 N2 O7 S2 Na3
MOL WT : 474.35
------------------------------ 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) = -4.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 814.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.49E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 3.32E-018 (Modified Grain method)
Subcooled liquid VP: 1.28E-016 mm Hg (25 deg C, Mod-Grain method)
: 1.7E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -4.56 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 8e+004 mg/L (25 deg C)
Exper. Ref: GREEN,FJ (1990)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0041724 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.86E-023 atm-m3/mole (5.94E-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: 1.554E-026 atm-m3/mole (1.575E-021 Pa-m3/mole)
VP: 2.49E-020 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -4.56 (KowWin est)
Log Kaw used: -20.621 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.061
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1076
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3591 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2935 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3663
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4775
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): 1.71E-014 Pa (1.28E-016 mm Hg)
Log Koa (Koawin est ): 16.061
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.76E+008
Octanol/air (Koa) model: 2.82E+003
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 = 1.4879 E-12 cm3/molecule-sec
Half-Life = 7.189 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 86.265 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 : 2.563E+004 L/kg (MCI method)
Log Koc: 4.409 (MCI method)
Koc : 0.1002 L/kg (Kow method)
Log Koc: -0.999 (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) = -1.5177 days (HL = 0.03036 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.346 (BCF = 2.221)
Log BAF Arnot-Gobas method (upper trophic) = 0.346 (BAF = 2.221)
log Kow used: 1.40 (estimated)
Volatilization from Water:
Henry LC: 5.86E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.176E+019 hours (9.067E+017 days)
Half-Life from Model Lake : 2.374E+020 hours (9.891E+018 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 8.38e-006 173 1000
Water 9.03 900 1000
Soil 77.7 1.8e+003 1000
Sediment 13.2 8.1e+003 0
Persistence Time: 2.11e+003 hr