CAS Number: 21593-77-1
SMILES : O=C(C(N)CSCC=C)O
CHEM   : S-ALLYLCYSTEINE
MOL FOR: C6 H11 N1 O2 S1 
MOL WT : 161.22
------------------------------ 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) =  -2.06
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  375.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-007  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.03E-005  (Modified Grain method)
    Subcooled liquid VP: 3.23E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0043 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  3.291e+004
       log Kow used: -2.06 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16215 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Aliphatic Amines-acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.09E-011  atm-m3/mole  (2.12E-006 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:  1.470E-012 atm-m3/mole  (1.489E-007 Pa-m3/mole)
      VP:   2.28E-007 mm Hg (source: MPBPVP)
      WS:   3.29E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.06  (KowWin est)
  Log Kaw used:  -9.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.008
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8973
   Biowin2 (Non-Linear Model)     :   0.9222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2319  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0440  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5137
   Biowin6 (MITI Non-Linear Model):   0.3932
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8657
 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):  0.00431 Pa (3.23E-005 mm Hg)
  Log Koa (Koawin est  ): 7.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000697 
       Octanol/air (Koa) model:  2.5E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0245 
       Mackay model           :  0.0528 
       Octanol/air (Koa) model:  0.0002 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.4097 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.557 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.0387 (Junge-Pankow, Mackay avg)
      0.0002 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  15.93  L/kg (MCI method)
      Log Koc:  1.202       (MCI method)
      Koc    :  0.09874  L/kg (Kow method)
      Log Koc:  -1.006      (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.6423 days (HL = 0.02279 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8934)
   Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8934)
       log Kow used: -2.06 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.557E+007  hours   (1.482E+006 days)
    Half-Life from Model Lake :  3.88E+008  hours   (1.617E+007 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000448        2.74         1000       
   Water     28              360          1000       
   Soil      72              720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 661 hr