CAS Number: 8004-92-0
SMILES : O=S(=O)(c3cc4nc(ccc4cc3)C1C(=O)c2ccccc2C1(=O))O
CHEM   : C.I. ACID YELLOW 3
MOL FOR: C18 H11 N1 O5 S1 
MOL WT : 353.35
------------------------------ 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) =  1.06
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  583.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-015  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.23E-013  (Modified Grain method)
    Subcooled liquid VP: 4.88E-013 mm Hg (25 deg C, Mod-Grain method)
                       : 6.51E-011 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  740.4
       log Kow used: 1.06 (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:
       Benzyl Ketones -acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.86E-020  atm-m3/mole  (2.90E-015 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:  1.049E-018 atm-m3/mole  (1.063E-013 Pa-m3/mole)
      VP:   1.67E-015 mm Hg (source: MPBPVP)
      WS:   740 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -17.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.992
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4239
   Biowin2 (Non-Linear Model)     :   0.0334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4407  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2466  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0173
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2648
 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):  6.51E-011 Pa (4.88E-013 mm Hg)
  Log Koa (Koawin est  ): 18.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.61E+004 
       Octanol/air (Koa) model:  2.41E+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 =   5.7780 E-12 cm3/molecule-sec
      Half-Life =     1.851 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.214 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    :  334.2  L/kg (MCI method)
      Log Koc:  2.524       (MCI method)
      Koc    :  79.91  L/kg (Kow method)
      Log Koc:  1.903       (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) = -1.4272 days (HL = 0.03739 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.202 (BCF = 1.592)
   Log BAF Arnot-Gobas method (upper trophic) = 0.202 (BAF = 1.592)
       log Kow used: 1.06 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.86E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.848E+016  hours   (1.603E+015 days)
    Half-Life from Model Lake : 4.198E+017  hours   (1.749E+016 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       6.85e-007       44.4         1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.247           8.1e+003     0          
     Persistence Time: 1.76e+003 hr