CAS Num: 000632-16-6
SMILES : s(cc1)c(C)c1C
CHEM   : THIOPHENE, 2,3-DIMETHYL-
MOL FOR: C6 H8 S1 
MOL WT : 112.19
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  159.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.91  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  788  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -49 deg C
    BP  (exp database):  141.6 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  351.5
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  427.27 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.57E-003  atm-m3/mole  (3.61E+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:  2.482E-003 atm-m3/mole  (2.515E+002 Pa-m3/mole)
      VP:   5.91 mm Hg (source: MPBPVP)
      WS:   352 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -0.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8035
   Biowin2 (Non-Linear Model)     :   0.9289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8015  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5488  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4777
   Biowin6 (MITI Non-Linear Model):   0.5353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0983
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0946
     BioHC Half-Life (days)     :  12.4335

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  724 Pa (5.43 mm Hg)
  Log Koa (Koawin est  ): 3.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14E-009 
       Octanol/air (Koa) model:  1.37E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.5E-007 
       Mackay model           :  3.31E-007 
       Octanol/air (Koa) model:  1.09E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.7701 E-12 cm3/molecule-sec
      Half-Life =     0.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.171 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      2.41E-007 (Junge-Pankow, Mackay avg)
      1.09E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  210.1  L/kg (MCI method)
      Log Koc:  2.322       (MCI method)
      Koc    :  335.1  L/kg (Kow method)
      Log Koc:  2.525       (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 = 1.586 (BCF = 38.51 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.5736 days (HL = 0.2669 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.677 (BCF = 47.56)
   Log BAF Arnot-Gobas method (upper trophic) = 1.677 (BAF = 47.56)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  0.00357 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.255  hours
    Half-Life from Model Lake :      102.5  hours   (4.271 days)

 Removal In Wastewater Treatment:
    Total removal:              59.89  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     3.26  percent
    Total to Air:               56.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.82            8.34         1000       
   Water     39.6            360          1000       
   Soil      55.2            720          1000       
   Sediment  0.392           3.24e+003    0          
     Persistence Time: 162 hr