CAS Number: 80-33-1
SMILES : CLc2ccc(OS(=O)(=O)c1ccc(CL)cc1)cc2
CHEM   : Ovex
MOL FOR: C12 H8 CL2 O3 S1 
MOL WT : 303.16
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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) =  4.21
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  402.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-006  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00025  (Modified Grain method)
    MP  (exp database):  86.5 deg C
    Subcooled liquid VP: 7.31E-006 mm Hg (25 deg C, Mod-Grain method)
                       : 0.000975 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  2.961
       log Kow used: 4.21 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24483 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.64E-007  atm-m3/mole  (1.66E-002 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:  2.533E-007 atm-m3/mole  (2.566E-002 Pa-m3/mole)
      VP:   1.88E-006 mm Hg (source: MPBPVP)
      WS:   2.96 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -5.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.384
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2384
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1160  (months      )
   Biowin4 (Primary Survey Model) :   3.0797  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1117
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7319
 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):  0.000975 Pa (7.31E-006 mm Hg)
  Log Koa (Koawin est  ): 9.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00308 
       Octanol/air (Koa) model:  0.000594 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.1 
       Mackay model           :  0.198 
       Octanol/air (Koa) model:  0.0454 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5718 E-12 cm3/molecule-sec
      Half-Life =     1.628 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.149 (Junge-Pankow, Mackay avg)
      0.0454 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  5222  L/kg (MCI method)
      Log Koc:  3.718       (MCI method)
      Koc    :  2601  L/kg (Kow method)
      Log Koc:  3.415       (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 = 2.448 (BCF = 280.4 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 1.0121 days (HL = 10.28 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.080 (BCF = 1202)
   Log BAF Arnot-Gobas method (upper trophic) = 3.108 (BAF = 1281)
       log Kow used: 4.21 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.64E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6218  hours   (259.1 days)
    Half-Life from Model Lake : 6.798E+004  hours   (2832 days)
 
 Removal In Wastewater Treatment:
    Total removal:              40.47  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.348           39.1         1000       
   Water     10.8            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  4.18            1.3e+004     0          
     Persistence Time: 2.16e+003 hr