CAS Number: 143-74-8
SMILES : O=S(=O)(OC(c1cccc2)(c(ccc(O)c3)c3)c(ccc(O)c4)c4)c12
CHEM   : Phenol, 4,4 -(3H-2,1-benzoxathiol-3-ylidene)bis-, S,S-dioxide
MOL FOR: C19 H14 O5 S1 
MOL WT : 354.38
------------------------------ 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) =  3.21
    Log Kow (Exper. database match) =  3.02
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  527.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-013  (Modified Grain method)
    VP (Pa, 25 deg C) :  8.29E-011  (Modified Grain method)
    MP  (exp database):  >300 deg C
    Subcooled liquid VP: 8.79E-011 mm Hg (25 deg C, Mod-Grain method)
                       : 1.17E-008 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  58.41
       log Kow used: 3.02 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.548 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.08E-017  atm-m3/mole  (2.11E-012 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:  4.965E-015 atm-m3/mole  (5.031E-010 Pa-m3/mole)
      VP:   6.22E-013 mm Hg (source: MPBPVP)
      WS:   58.4 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (exp database)
  Log Kaw used:  -15.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.090
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6265
   Biowin2 (Non-Linear Model)     :   0.1268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3167  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2624  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0475
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4819
 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):  1.17E-008 Pa (8.79E-011 mm Hg)
  Log Koa (Koawin est  ): 18.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  256 
       Octanol/air (Koa) model:  3.02E+005 
   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 =  81.1616 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.133E+005  L/kg (MCI method)
      Log Koc:  5.329       (MCI method)
      Koc    :  1232  L/kg (Kow method)
      Log Koc:  3.091       (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 = 1.660 (BCF = 45.67 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.3507 days (HL = 0.446 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.838 (BCF = 68.92)
   Log BAF Arnot-Gobas method (upper trophic) = 1.838 (BAF = 68.92)
       log Kow used: 3.02 (expkow database)
 
 Volatilization from Water:
    Henry LC:  2.08E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.299E+013  hours   (2.208E+012 days)
    Half-Life from Model Lake : 5.781E+014  hours   (2.409E+013 days)
 
 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       1.4e-006        3.16         1000       
   Water     4.32            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  41.7            8.1e+003     0          
     Persistence Time: 3.05e+003 hr