CAS Num: 040878-72-6
SMILES : O=CC(=CC)CSC
CHEM   : 2-Butenal, 2-[(methylthio)methyl]-
MOL FOR: C6 H10 O1 S1 
MOL WT : 130.21
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  194.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.474  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  63.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8089
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28981 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   9.37E-007  atm-m3/mole  (9.50E-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:  1.004E-005 atm-m3/mole  (1.017E+000 Pa-m3/mole)
      VP:   0.474 mm Hg (source: MPBPVP)
      WS:   8.09E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -4.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9702
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9338  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8565  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7926
   Biowin6 (MITI Non-Linear Model):   0.8816
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7520
 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):  57.7 Pa (0.433 mm Hg)
  Log Koa (Koawin est  ): 5.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.2E-008 
       Octanol/air (Koa) model:  1.11E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.88E-006 
       Mackay model           :  4.16E-006 
       Octanol/air (Koa) model:  8.91E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6060 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.267 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):
      3.02E-006 (Junge-Pankow, Mackay avg)
      8.91E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  10  L/kg (MCI method)
      Log Koc:  1.000       (MCI method)
      Koc    :  24.08  L/kg (Kow method)
      Log Koc:  1.382       (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 = 0.482 (BCF = 3.034 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.6316 days (HL = 0.2336 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.403 (BCF = 2.526)
   Log BAF Arnot-Gobas method (upper trophic) = 0.403 (BAF = 2.526)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  9.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      714.2  hours   (29.76 days)
    Half-Life from Model Lake :       7887  hours   (328.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.486           3.8          1000       
   Water     39.9            360          1000       
   Soil      59.5            720          1000       
   Sediment  0.0899          3.24e+003    0          
     Persistence Time: 374 hr