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CAS Number: 4698-29-7
SMILES : N(c3ccc(Nc4ccccc4)cc3)OS(=O)(=O)ONc1ccc(Nc2ccccc2)cc1
CHEM : 1,4-Benzenediamine, N-phenyl-, sulfate (2:1)
MOL FOR: C24 H22 N4 O4 S1
MOL WT : 462.53
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 632.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 274.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.91E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 2.55E-012 (Modified Grain method)
Subcooled liquid VP: 1.07E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.42E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1049
log Kow used: 4.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0014559 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.99E-019 atm-m3/mole (2.01E-014 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: 1.108E-013 atm-m3/mole (1.123E-008 Pa-m3/mole)
VP: 1.91E-014 mm Hg (source: MPBPVP)
WS: 0.105 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.77 (KowWin est)
Log Kaw used: -17.090 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.860
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3160
Biowin2 (Non-Linear Model) : 0.0224
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9512 (months )
Biowin4 (Primary Survey Model) : 2.9734 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.8313
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0009
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): 1.43E-009 Pa (1.07E-011 mm Hg)
Log Koa (Koawin est ): 21.860
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.1E+003
Octanol/air (Koa) model: 1.78E+009
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 = 200.0000 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.642 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 : 4.232E+006 L/kg (MCI method)
Log Koc: 6.627 (MCI method)
Koc : 4806 L/kg (Kow method)
Log Koc: 3.682 (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 = 2.814 (BCF = 651.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0423 days (HL = 1.102 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.631 (BCF = 427.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.633 (BAF = 429.5)
log Kow used: 4.77 (estimated)
Volatilization from Water:
Henry LC: 1.99E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.327E+015 hours (2.636E+014 days)
Half-Life from Model Lake : 6.903E+016 hours (2.876E+015 days)
Removal In Wastewater Treatment:
Total removal: 69.10 percent
Total biodegradation: 0.62 percent
Total sludge adsorption: 68.48 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 7.09e-008 1.28 1000
Water 1.22 1.44e+003 1000
Soil 42.6 2.88e+003 1000
Sediment 56.2 1.3e+004 0
Persistence Time: 6.18e+003 hr