CAS Number: 109537-55-5
SMILES : Cc1c(cco1)SSCc2ccco2
CHEM   : 3-(furan-2-ylmethyldisulfanyl)-2-methylfuran
MOL FOR: C10 H10 O2 S2 
MOL WT : 226.31
------------------------------ 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) =  4.08
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  317.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000183  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0244  (Modified Grain method)
    Subcooled liquid VP: 0.000749 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0999 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.35
       log Kow used: 4.08 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.398 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.15E-005  atm-m3/mole  (2.18E+000 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:  5.265E-006 atm-m3/mole  (5.335E-001 Pa-m3/mole)
      VP:   0.000183 mm Hg (source: MPBPVP)
      WS:   10.4 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -3.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.136
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6945
   Biowin2 (Non-Linear Model)     :   0.5920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6242  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0657
   Biowin6 (MITI Non-Linear Model):   0.0383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0202
 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):  0.0999 Pa (0.000749 mm Hg)
  Log Koa (Koawin est  ): 7.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E-005 
       Octanol/air (Koa) model:  3.36E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00108 
       Mackay model           :  0.0024 
       Octanol/air (Koa) model:  0.000269 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 432.4212 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.809 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.00174 (Junge-Pankow, Mackay avg)
      0.000269 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1.5E+004  L/kg (MCI method)
      Log Koc:  4.176       (MCI method)
      Koc    :  3472  L/kg (Kow method)
      Log Koc:  3.541       (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 v3.00):
   Log BCF from regression-based method = 1.022 (BCF = 10.51 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.4899 days (HL = 0.3236 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.095 (BCF = 124.4)
   Log BAF Arnot-Gobas method (upper trophic) = 2.095 (BAF = 124.4)
       log Kow used: 4.08 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.15E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       42.5  hours   (1.771 days)
    Half-Life from Model Lake :      589.8  hours   (24.57 days)
 
 Removal In Wastewater Treatment:
    Total removal:              34.47  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.35  percent
    Total to Air:                0.77  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0266          0.594        1000       
   Water     13.9            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  12.1            8.1e+003     0          
     Persistence Time: 1.17e+003 hr