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CAS Num: 003734-67-6
SMILES : c1ccccc1N=Nc2c(O)c3c(NC(=O)C)cc(S(=O)(=O)O[Na])cc3cc2S(=O)(=O)O[Na]
CHEM : 2,7-Naphthalenedisulfonic acid, 5-(acetylamino)-4-hydroxy-3-(phenylaz
o)-, disodium salt
MOL FOR: C18 H13 N3 O8 S2 Na2
MOL WT : 509.42
------------------------------ 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) = -2.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 956.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.5E-026 (Modified Grain method)
VP (Pa, 25 deg C) : 4.67E-024 (Modified Grain method)
Subcooled liquid VP: 1.8E-022 mm Hg (25 deg C, Mod-Grain method)
: 2.39E-020 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2516
log Kow used: -2.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.41505 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Phenols
Amides
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.76E-029 atm-m3/mole (3.81E-024 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: 9.324E-030 atm-m3/mole (9.448E-025 Pa-m3/mole)
VP: 3.5E-026 mm Hg (source: MPBPVP)
WS: 2.52E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.07 (KowWin est)
Log Kaw used: -26.813 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.743
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2906
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1788 (months )
Biowin4 (Primary Survey Model) : 3.4167 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4172
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0296
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): 2.4E-020 Pa (1.8E-022 mm Hg)
Log Koa (Koawin est ): 24.743
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.25E+014
Octanol/air (Koa) model: 1.36E+012
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 = 2.4644 E-12 cm3/molecule-sec
Half-Life = 4.340 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 52.082 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 : 2.097E+004 L/kg (MCI method)
Log Koc: 4.322 (MCI method)
Koc : 2.367 L/kg (Kow method)
Log Koc: 0.374 (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) = -2.9714 days (HL = 0.001068 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.020 (BCF = 0.954)
Log BAF Arnot-Gobas method (upper trophic) = -0.020 (BAF = 0.954)
log Kow used: 0.51 (estimated)
Volatilization from Water:
Henry LC: 3.76E-029 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.515E+025 hours (1.464E+024 days)
Half-Life from Model Lake : 3.834E+026 hours (1.598E+025 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 2.51e-006 104 1000
Water 7.14 1.44e+003 1000
Soil 81.4 2.88e+003 1000
Sediment 11.4 1.3e+004 0
Persistence Time: 3.22e+003 hr