CAS Number: 539-86-6
SMILES : C=CCS(=O)SCC=C
CHEM   : Allicin
MOL FOR: C6 H10 O1 S2 
MOL WT : 162.27
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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) =  1.87
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  262.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0135  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.8  (Modified Grain method)
    Subcooled liquid VP: 0.0142 mm Hg (25 deg C, Mod-Grain method)
                       : 1.89 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1693
       log Kow used: 1.87 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.4e+004 mg/L (10 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58216 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   Incomplete
   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:  1.703E-006 atm-m3/mole  (1.725E-001 Pa-m3/mole)
      VP:   0.0135 mm Hg (source: MPBPVP)
      WS:   1.69E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6703
   Biowin2 (Non-Linear Model)     :   0.6692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8406  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3654
   Biowin6 (MITI Non-Linear Model):   0.2444
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4469
 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):  1.89 Pa (0.0142 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.72E-005 
       Mackay model           :  0.000127 
       Octanol/air (Koa) model:  not available
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.1704 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.358 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi):
      9.2E-005 (Junge-Pankow, Mackay avg)
      not available (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  35.28  L/kg (MCI method)
      Log Koc:  1.548       (MCI method)
      Koc    :  132.1  L/kg (Kow method)
      Log Koc:  2.121       (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 = 0.900 (BCF = 7.95 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.7372 days (HL = 0.1831 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.863 (BCF = 7.289)
   Log BAF Arnot-Gobas method (upper trophic) = 0.863 (BAF = 7.289)
       log Kow used: 1.87 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.7E-006 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      439.4  hours   (18.31 days)
    Half-Life from Model Lake :       4900  hours   (204.2 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0997          0.816        1000       
   Water     32.9            360          1000       
   Soil      66.9            720          1000       
   Sediment  0.108           3.24e+003    0          
     Persistence Time: 406 hr