CAS Number: 61407-00-9
SMILES : CCCC1CC=C(C(=O))C(CCC)S1
CHEM   : 
MOL FOR: C12 H20 O1 S1 
MOL WT : 212.35
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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 v1.68 estimate) =  3.92
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  300.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000661  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0881  (Modified Grain method)
    Subcooled liquid VP: 0.00195 mm Hg (25 deg C, Mod-Grain method)
                       : 0.26 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  16.88
       log Kow used: 3.92 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.38 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Vinyl/Allyl Aldehydes
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.26E-006  atm-m3/mole  (2.29E-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:  1.094E-005 atm-m3/mole  (1.109E+000 Pa-m3/mole)
      VP:   0.000661 mm Hg (source: MPBPVP)
      WS:   16.9 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -4.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.954
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9311
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7522  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7411
   Biowin6 (MITI Non-Linear Model):   0.7113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7888
 Ready Biodegradability Prediction:   YES
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.26 Pa (0.00195 mm Hg)
  Log Koa (Koawin est  ): 7.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-005 
       Octanol/air (Koa) model:  2.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000417 
       Mackay model           :  0.000922 
       Octanol/air (Koa) model:  0.00176 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.2367 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.334 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.183000 E-17 cm3/molecule-sec
      Half-Life =     0.969 Days (at 7E11 mol/cm3)
      Half-Life =     23.249 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.000669 (Junge-Pankow, Mackay avg)
      0.00176 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  351.9  L/kg (MCI method)
      Log Koc:  2.546       (MCI method)
      Koc    :  731.3  L/kg (Kow method)
      Log Koc:  2.864       (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 v3.01):
   Log BCF from regression-based method = 2.255 (BCF = 179.9 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.1777 days (HL = 1.505 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.566 (BCF = 368)
   Log BAF Arnot-Gobas method (upper trophic) = 2.566 (BAF = 368.4)
       log Kow used: 3.92 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.26E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        379  hours   (15.79 days)
    Half-Life from Model Lake :       4257  hours   (177.4 days)
 
 Removal In Wastewater Treatment:
    Total removal:              26.63  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.24  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.247           2.39         1000       
   Water     25.6            360          1000       
   Soil      73.8            720          1000       
   Sediment  0.379           3.24e+003    0          
     Persistence Time: 455 hr