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CAS Number: 6359-98-4
SMILES : O([Na])S(=O)(=O)c3cc(c(cc3CL)N1C(=O)C(N=Nc2ccc(cc2)S(=O)(=O)O([Na]))C
(=N1)C)CL
CHEM : Benzenesulfonic acid, 2,5-dichloro-4-[4,5-dihydro-3-methyl-5-oxo-4-[(
4-sulfophenyl)azo]-1H-pyrazol-1-yl]-, disodium sal
MOL FOR: C16 H10 CL2 N4 O7 S2 Na2
MOL WT : 551.29
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -0.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 909.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.83E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 7.78E-021 (Modified Grain method)
Subcooled liquid VP: 2.99E-019 mm Hg (25 deg C, Mod-Grain method)
: 3.99E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 31.86
log Kow used: -0.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0015505 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.73E-022 atm-m3/mole (1.75E-017 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: 1.327E-024 atm-m3/mole (1.345E-019 Pa-m3/mole)
VP: 5.83E-023 mm Hg (source: MPBPVP)
WS: 31.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.84 (KowWin est)
Log Kaw used: -20.150 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.310
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.5482
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6489 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7756 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.7243
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3348
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): 3.99E-017 Pa (2.99E-019 mm Hg)
Log Koa (Koawin est ): 19.310
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.53E+010
Octanol/air (Koa) model: 5.01E+006
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 = 2.0231 E-12 cm3/molecule-sec
Half-Life = 5.287 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 63.444 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 : 7066 L/kg (MCI method)
Log Koc: 3.849 (MCI method)
Koc : 7.347 L/kg (Kow method)
Log Koc: 0.866 (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) = -0.4993 days (HL = 0.3167 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.783 (BCF = 6.062)
Log BAF Arnot-Gobas method (upper trophic) = 0.783 (BAF = 6.062)
log Kow used: 1.73 (estimated)
Volatilization from Water:
Henry LC: 1.73E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.946E+018 hours (3.311E+017 days)
Half-Life from Model Lake : 8.669E+019 hours (3.612E+018 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 0.00262 127 1000
Water 3.84 4.32e+003 1000
Soil 93.1 8.64e+003 1000
Sediment 3.05 3.89e+004 0
Persistence Time: 8.28e+003 hr