CAS Number: 99910-84-6
SMILES : CCC(C)C=C(CSC)C=O
CHEM   : 
MOL FOR: C9 H16 O1 S1 
MOL WT : 172.29
------------------------------ 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) =  2.63
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  240.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0458  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  6.1  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  337.1
       log Kow used: 2.63 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1573.7 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 :   2.19E-006  atm-m3/mole  (2.22E-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:  3.080E-005 atm-m3/mole  (3.121E+000 Pa-m3/mole)
      VP:   0.0458 mm Hg (source: MPBPVP)
      WS:   337 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -4.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.678
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9502
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8408  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7958  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6666
   Biowin6 (MITI Non-Linear Model):   0.7580
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5325
 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):  5.85 Pa (0.0439 mm Hg)
  Log Koa (Koawin est  ): 6.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.13E-007 
       Octanol/air (Koa) model:  1.17E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.85E-005 
       Mackay model           :  4.1E-005 
       Octanol/air (Koa) model:  9.36E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.3396 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.127 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):
      2.98E-005 (Junge-Pankow, Mackay avg)
      9.36E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  53.3  L/kg (MCI method)
      Log Koc:  1.727       (MCI method)
      Koc    :  141.4  L/kg (Kow method)
      Log Koc:  2.151       (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 = 1.406 (BCF = 25.44 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.2312 days (HL = 0.5872 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.585 (BCF = 38.49)
   Log BAF Arnot-Gobas method (upper trophic) = 1.585 (BAF = 38.49)
       log Kow used: 2.63 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.19E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      352.3  hours   (14.68 days)
    Half-Life from Model Lake :       3953  hours   (164.7 days)
 
 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.403           3.6          1000       
   Water     30.6            360          1000       
   Soil      68.8            720          1000       
   Sediment  0.123           3.24e+003    0          
     Persistence Time: 421 hr