CAS Number: 132-65-0
SMILES : s(c(c(c1cccc2)ccc3)c3)c12
CHEM   : Dibenzothiophene
MOL FOR: C12 H8 S1 
MOL WT : 184.26
------------------------------ EPI SUMMARY (v4.00) --------------------------
 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 v1.67 estimate) =  4.17
    Log Kow (Exper. database match) =  4.38
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  333.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00912  (Modified Grain method)
    MP  (exp database):  97 deg C
    BP  (exp database):  332.5 deg C
    VP  (exp database):  2.05E-04 mm Hg (2.73E-002 Pa) at 25 deg C
    Subcooled liquid VP: 0.00106 mm Hg (25 deg C, exp database VP )
                       : 0.141 Pa  (25 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.7405
       log Kow used: 4.38 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.47 mg/L (25 deg C)
        Exper. Ref:  HASSETT,JJ ET AL. (1980A)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4753 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.79E-005  atm-m3/mole  (2.83E+000 Pa-m3/mole)
   Group Method:   Incomplete
   Exper Database: 3.38E-05  atm-m3/mole  (3.42E+000 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  2.239E-005 atm-m3/mole  (2.269E+000 Pa-m3/mole)
      VP:   6.84E-005 mm Hg (source: MPBPVP)
      WS:   0.741 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (exp database)
  Log Kaw used:  -2.860  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.240
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6598
   Biowin2 (Non-Linear Model)     :   0.5968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7920  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2297
   Biowin6 (MITI Non-Linear Model):   0.1379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 Ready Biodegradability Prediction:   NO
 
 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4418
     BioHC Half-Life (days)     :  27.6542
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.141 Pa (0.00106 mm Hg)
  Log Koa (Koawin est  ): 7.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-005 
       Octanol/air (Koa) model:  4.27E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000766 
       Mackay model           :  0.0017 
       Octanol/air (Koa) model:  0.000341 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1000 E-12 cm3/molecule-sec
      Half-Life =     1.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.846 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.00123 (Junge-Pankow, Mackay avg)
      0.000341 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  9161  L/kg (MCI method)
      Log Koc:  3.962       (MCI method)
      Koc    :  6324  L/kg (Kow method)
      Log Koc:  3.801       (Kow method)
       Experimental Log Koc:  4.05  (database)
 
 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 = 2.557 (BCF = 360.5 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.0452 days (HL = 0.9012 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.113 (BCF = 1298)
   Log BAF Arnot-Gobas method (upper trophic) = 3.134 (BAF = 1360)
       log Kow used: 4.38 (expkow database)
 
 Volatilization from Water:
    Henry LC:  3.38E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       24.9  hours   (1.037 days)
    Half-Life from Model Lake :      385.4  hours   (16.06 days)
 
 Removal In Wastewater Treatment:
    Total removal:              50.21  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.86  percent
    Total to Air:                0.88  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.29            31.7         1000       
   Water     21              360          1000       
   Soil      70.9            720          1000       
   Sediment  5.76            3.24e+003    0          
     Persistence Time: 490 hr