CAS Number: 4857-81-2
SMILES : CLc1ccccc1C(c3ccc(cc3)N(Cc2cccc(S(=O)(O([Na]))=O)c2)CC)=C5C=CC(C=C5)=
         N(H)(Cc4cccc(S(=O)(O)=O)c4)CC
CHEM   : Acid Green 9
MOL FOR: C37 H36 CL1 N2 O6 S2 Na1 
MOL WT : 727.27
------------------------------ EPI SUMMARY (v4.10) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  -0.36
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  1260.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-039  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.09E-037  (Modified Grain method)
    Subcooled liquid VP: 8.04E-036 mm Hg (25 deg C, Mod-Grain method)
                       : 1.07E-033 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.4682
       log Kow used: -0.36 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6175e-006 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics-acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.27E-030  atm-m3/mole  (2.30E-025 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:  2.044E-030 atm-m3/mole  (2.071E-025 Pa-m3/mole)
      VP:   1E-030 mm Hg (source: MPBPVP)
      WS:   0.468 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.36  (KowWin est)
  Log Kaw used:  -28.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.672
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4234
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4636  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4201  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.2853
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7752
 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):  1.07E-033 Pa (8.04E-036 mm Hg)
  Log Koa (Koawin est  ): 27.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8E+027 
       Octanol/air (Koa) model:  1.15E+015 
   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 = 412.1550 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.685 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.815002 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.127 Min
   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    :  3.735E+009  L/kg (MCI method)
      Log Koc:  9.572       (MCI method)
      Koc    :  4.579  L/kg (Kow method)
      Log Koc:  0.661       (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) = 0.2289 days (HL = 1.694 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.445 (BCF = 278.9)
   Log BAF Arnot-Gobas method (upper trophic) = 2.446 (BAF = 279)
       log Kow used: 3.64 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.27E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.956E+026  hours   (2.898E+025 days)
    Half-Life from Model Lake : 7.588E+027  hours   (3.162E+026 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       0.000756        0.171        1000       
   Water     0.7             4.32e+003    1000       
   Soil      38.8            8.64e+003    1000       
   Sediment  60.5            3.89e+004    0          
     Persistence Time: 1.08e+004 hr