CAS Num: 000554-14-3
SMILES : c1c(C)scc1
CHEM   : Thiophene, 2-methyl-
MOL FOR: C5 H6 S1 
MOL WT : 98.16
------------------------------ 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) =  2.36
    Log Kow (Exper. database match) =  2.33
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  136.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  21.7  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  2.89E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -63.4 deg C
    BP  (exp database):  112.6 deg C
    VP  (exp database):  2.49E+01 mm Hg (3.32E+003 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1212
       log Kow used: 2.33 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1253.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.23E-003  atm-m3/mole  (3.27E+002 Pa-m3/mole)
   Group Method:   Incomplete
   Exper Database: 2.41E-03  atm-m3/mole  (2.44E+002 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:  2.312E-003 atm-m3/mole  (2.343E+002 Pa-m3/mole)
      VP:   21.7 mm Hg (source: MPBPVP)
      WS:   1.21E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (exp database)
  Log Kaw used:  -1.006  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7555
   Biowin2 (Non-Linear Model)     :   0.8995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9074  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6376  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4862
   Biowin6 (MITI Non-Linear Model):   0.5889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1780
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1365
     BioHC Half-Life (days)     :  13.6942

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.32E+003 Pa (24.9 mm Hg)
  Log Koa (Koawin est  ): 3.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E-010 
       Octanol/air (Koa) model:  5.32E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.26E-008 
       Mackay model           :  7.23E-008 
       Octanol/air (Koa) model:  4.26E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0150 E-12 cm3/molecule-sec
      Half-Life =     0.428 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      5.25E-008 (Junge-Pankow, Mackay avg)
      4.26E-008 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  128.3  L/kg (MCI method)
      Log Koc:  2.108       (MCI method)
      Koc    :  105.1  L/kg (Kow method)
      Log Koc:  2.022       (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 = 1.204 (BCF = 16.01 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.5397 days (HL = 0.2886 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.276 (BCF = 18.86)
   Log BAF Arnot-Gobas method (upper trophic) = 1.276 (BAF = 18.86)
       log Kow used: 2.33 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00241 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.252  hours
    Half-Life from Model Lake :      96.73  hours   (4.03 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.69  percent
    Total to Air:               48.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.87            10.3         1000       
   Water     40.9            360          1000       
   Soil      52.9            720          1000       
   Sediment  0.283           3.24e+003    0          
     Persistence Time: 160 hr