CAS Num: 012225-21-7
SMILES : OS(c(cc3)ccc3N=NC(C(C(=O)(O))=NN1c2ccc(cc2)S(O)(=O)=O)C1(=O))(=O)=O
CHEM   : C.I. Pigment Yellow 100
MOL FOR: C16 H12 N4 O9 S2 
MOL WT : 468.41
------------------------------ 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) =  -0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  781.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  344.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.85E-024  (Modified Grain method)
    VP (Pa, 25 deg C) :  9.13E-022  (Modified Grain method)
    Subcooled liquid VP: 2.95E-020 mm Hg (25 deg C, Mod-Grain method)
                       : 3.94E-018 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.9788
       log Kow used: -0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Hydrazines-acid
       Amides -acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.49E-026  atm-m3/mole  (3.53E-021 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:  4.313E-024 atm-m3/mole  (4.370E-019 Pa-m3/mole)
      VP:   6.85E-024 mm Hg (source: MPBPVP)
      WS:   0.979 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.79  (KowWin est)
  Log Kaw used:  -23.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0921
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5127  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4237
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4548
 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):  3.93E-018 Pa (2.95E-020 mm Hg)
  Log Koa (Koawin est  ): 23.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E+011 
       Octanol/air (Koa) model:  2.79E+010 
   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 =   4.7652 E-12 cm3/molecule-sec
      Half-Life =     2.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.935 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    :  186.6  L/kg (MCI method)
      Log Koc:  2.271       (MCI method)
      Koc    :  1.332  L/kg (Kow method)
      Log Koc:  0.124       (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) = -1.2636 days (HL = 0.0545 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.043 (BCF = 0.9048)
   Log BAF Arnot-Gobas method (upper trophic) = -0.043 (BAF = 0.9048)
       log Kow used: -0.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.631E+022  hours   (1.513E+021 days)
    Half-Life from Model Lake : 3.961E+023  hours   (1.65E+022 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       2.57e-005       53.9         1000       
   Water     14.7            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.163           8.1e+003     0          
     Persistence Time: 1.7e+003 hr