CAS Number: 83418-54-6
SMILES : CC1N=C(SC1CC)C(C)CC
CHEM   : 2-(butan-2-yl)-5-ethyl-4-methyl-4,5-dihydro-1,3-thiazole
MOL FOR: C10 H19 N1 S1 
MOL WT : 185.33
------------------------------ 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) =  5.36
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  241.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0265  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.53  (Modified Grain method)
    Subcooled liquid VP: 0.0411 mm Hg (25 deg C, Mod-Grain method)
                       : 5.49 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.383
       log Kow used: 5.36 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4781 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.66E-004  atm-m3/mole  (1.68E+001 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:  4.673E-003 atm-m3/mole  (4.734E+002 Pa-m3/mole)
      VP:   0.0265 mm Hg (source: MPBPVP)
      WS:   1.38 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -2.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.528
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6593
   Biowin2 (Non-Linear Model)     :   0.5932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7896  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5804  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2355
   Biowin6 (MITI Non-Linear Model):   0.0956
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4828
 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):  5.48 Pa (0.0411 mm Hg)
  Log Koa (Koawin est  ): 7.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.47E-007 
       Octanol/air (Koa) model:  8.28E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.98E-005 
       Mackay model           :  4.38E-005 
       Octanol/air (Koa) model:  0.000662 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.7806 E-12 cm3/molecule-sec
      Half-Life =     0.450 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.397 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      3.18E-005 (Junge-Pankow, Mackay avg)
      0.000662 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  3660  L/kg (MCI method)
      Log Koc:  3.563       (MCI method)
      Koc    :  4.483E+004  L/kg (Kow method)
      Log Koc:  4.652       (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 = 3.201 (BCF = 1588 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.4966 days (HL = 3.137 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.067 (BCF = 1168)
   Log BAF Arnot-Gobas method (upper trophic) = 3.112 (BAF = 1296)
       log Kow used: 5.36 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000166 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.191  hours
    Half-Life from Model Lake :      181.7  hours   (7.57 days)
 
 Removal In Wastewater Treatment:
    Total removal:              86.43  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    85.04  percent
    Total to Air:                0.67  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.27            10.8         1000       
   Water     19.2            360          1000       
   Soil      77.3            720          1000       
   Sediment  2.18            3.24e+003    0          
     Persistence Time: 443 hr