CAS Number: 55764-28-8
SMILES : Cc1cc(c(o1)C)SC(=O)CC(C)C
CHEM   : S-(2,5-dimethylfuran-3-yl) 3-methylbutanethioate
MOL FOR: C11 H16 O2 S1 
MOL WT : 212.31
------------------------------ 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) =  4.06
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  288.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00126  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.169  (Modified Grain method)
    Subcooled liquid VP: 0.00357 mm Hg (25 deg C, Mod-Grain method)
                       : 0.476 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  12.94
       log Kow used: 4.06 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.34 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.55E-005  atm-m3/mole  (3.59E+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:  2.720E-005 atm-m3/mole  (2.756E+000 Pa-m3/mole)
      VP:   0.00126 mm Hg (source: MPBPVP)
      WS:   12.9 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -2.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.898
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7558
   Biowin2 (Non-Linear Model)     :   0.7592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5803  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4044  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1712
   Biowin6 (MITI Non-Linear Model):   0.0758
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3019
 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):  0.476 Pa (0.00357 mm Hg)
  Log Koa (Koawin est  ): 6.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.3E-006 
       Octanol/air (Koa) model:  1.94E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000228 
       Mackay model           :  0.000504 
       Octanol/air (Koa) model:  0.000155 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.6238 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.401 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.000366 (Junge-Pankow, Mackay avg)
      0.000155 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  237.9  L/kg (MCI method)
      Log Koc:  2.376       (MCI method)
      Koc    :  874  L/kg (Kow method)
      Log Koc:  2.942       (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 = 2.344 (BCF = 221 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.4201 days (HL = 0.3801 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.154 (BCF = 142.4)
   Log BAF Arnot-Gobas method (upper trophic) = 2.154 (BAF = 142.4)
       log Kow used: 4.06 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.55E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      25.52  hours   (1.063 days)
    Half-Life from Model Lake :      400.6  hours   (16.69 days)
 
 Removal In Wastewater Treatment:
    Total removal:              33.91  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.31  percent
    Total to Air:                1.26  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.177           2.8          1000       
   Water     19.3            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.264           8.1e+003     0          
     Persistence Time: 905 hr