CAS Number: 61295-51-0
SMILES : Cc1c(cco1)SC(C(C)C)C(=O)CC(C)C
CHEM   : 2,6-dimethyl-3-(2-methylfuran-3-yl)sulfanylheptan-4-one
MOL FOR: C14 H22 O2 S1 
MOL WT : 254.39
------------------------------ 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) =  4.17
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  314.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000292  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.039  (Modified Grain method)
    Subcooled liquid VP: 0.000891 mm Hg (25 deg C, Mod-Grain method)
                       : 0.119 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.15
       log Kow used: 4.17 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.916 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.37E-007  atm-m3/mole  (6.45E-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:  1.589E-005 atm-m3/mole  (1.610E+000 Pa-m3/mole)
      VP:   0.000292 mm Hg (source: MPBPVP)
      WS:   6.15 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -4.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.754
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6879
   Biowin2 (Non-Linear Model)     :   0.3824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5397  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0300
   Biowin6 (MITI Non-Linear Model):   0.0381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9083
 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):  0.119 Pa (0.000891 mm Hg)
  Log Koa (Koawin est  ): 8.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E-005 
       Octanol/air (Koa) model:  0.000139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000911 
       Mackay model           :  0.00202 
       Octanol/air (Koa) model:  0.011 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.7580 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.00146 (Junge-Pankow, Mackay avg)
      0.011 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  3946  L/kg (MCI method)
      Log Koc:  3.596       (MCI method)
      Koc    :  2675  L/kg (Kow method)
      Log Koc:  3.427       (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 = 2.418 (BCF = 261.8 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.3906 days (HL = 0.4069 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.192 (BCF = 155.6)
   Log BAF Arnot-Gobas method (upper trophic) = 2.192 (BAF = 155.6)
       log Kow used: 4.17 (estimated)
 
 Volatilization from Water:
    Henry LC:  6.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1468  hours   (61.15 days)
    Half-Life from Model Lake : 1.614E+004  hours   (672.7 days)
 
 Removal In Wastewater Treatment:
    Total removal:              38.39  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.048           1.11         1000       
   Water     17.1            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  3.87            8.1e+003     0          
     Persistence Time: 1.09e+003 hr