CAS Number: 5578-73-4
SMILES : Cn1(CL)cc2c(ccc3c2OCO3)c4c1c5cc6c(cc5cc4)OCO6
CHEM   : 
MOL FOR: C20 H14 CL1 N1 O4 
MOL WT : 367.79
------------------------------ 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) =  0.50
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  525.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-011  (Modified Grain method)
    VP (Pa, 25 deg C) :  5.96E-009  (Modified Grain method)
    Subcooled liquid VP: 6.14E-009 mm Hg (25 deg C, Mod-Grain method)
                       : 8.19E-007 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  140.8
       log Kow used: 0.50 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2419 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Benzodioxoles 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.89E-019  atm-m3/mole  (1.91E-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:  1.536E-013 atm-m3/mole  (1.557E-008 Pa-m3/mole)
      VP:   4.47E-011 mm Hg (source: MPBPVP)
      WS:   141 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -17.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.612
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4428
   Biowin2 (Non-Linear Model)     :   0.0328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3546  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9233  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4963
   Biowin6 (MITI Non-Linear Model):   0.1873
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5605
 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):  8.19E-007 Pa (6.14E-009 mm Hg)
  Log Koa (Koawin est  ): 17.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66 
       Octanol/air (Koa) model:  1E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.5116 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.995 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  6.583E+005  L/kg (MCI method)
      Log Koc:  5.818       (MCI method)
      Koc    :  20.58  L/kg (Kow method)
      Log Koc:  1.314       (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) = -1.3697 days (HL = 0.04269 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.043 (BCF = 1.103)
   Log BAF Arnot-Gobas method (upper trophic) = 0.043 (BAF = 1.103)
       log Kow used: 0.50 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.89E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.941E+015  hours   (2.475E+014 days)
    Half-Life from Model Lake : 6.481E+016  hours   (2.7E+015 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.05e-011       1.2          1000       
   Water     0.965           4.32e+003    1000       
   Soil      57.6            8.64e+003    1000       
   Sediment  41.4            3.89e+004    0          
     Persistence Time: 1.37e+004 hr