CAS Number: 61122-71-2
SMILES : CC(C)CCC(=O)SC
CHEM   : S-methyl 4-methylpentanethioate
MOL FOR: C7 H14 O1 S1 
MOL WT : 146.25
------------------------------ 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) =  2.11
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  190.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.591  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  78.8  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1232
       log Kow used: 2.11 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2734.9 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.94E-004  atm-m3/mole  (1.96E+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:  9.231E-005 atm-m3/mole  (9.354E+000 Pa-m3/mole)
      VP:   0.591 mm Hg (source: MPBPVP)
      WS:   1.23E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -2.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.211
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6779
   Biowin2 (Non-Linear Model)     :   0.7175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8760  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3264
   Biowin6 (MITI Non-Linear Model):   0.2934
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4835
 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):  71.7 Pa (0.538 mm Hg)
  Log Koa (Koawin est  ): 4.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.18E-008 
       Octanol/air (Koa) model:  3.99E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.51E-006 
       Mackay model           :  3.35E-006 
       Octanol/air (Koa) model:  3.19E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6204 E-12 cm3/molecule-sec
      Half-Life =     1.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.342 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      2.43E-006 (Junge-Pankow, Mackay avg)
      3.19E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  14.65  L/kg (MCI method)
      Log Koc:  1.166       (MCI method)
      Koc    :  72.93  L/kg (Kow method)
      Log Koc:  1.863       (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 = 1.062 (BCF = 11.54 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.6698 days (HL = 0.2139 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.074 (BCF = 11.86)
   Log BAF Arnot-Gobas method (upper trophic) = 1.074 (BAF = 11.86)
       log Kow used: 2.11 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000194 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.884  hours
    Half-Life from Model Lake :      154.7  hours   (6.445 days)
 
 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                8.55  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.93            26.7         1000       
   Water     40              360          1000       
   Soil      52.9            720          1000       
   Sediment  0.0979          3.24e+003    0          
     Persistence Time: 240 hr