CAS Number: 20196-67-2
SMILES : O1C(CO)C(O)C(O)C(O)C1SC(=NOS(=O)(=O)ON(C)(C)(C)CCOC(=O)C=Cc3cc(OC)c(O
         )c(OC)c3)Cc2ccc(O)cc2
CHEM   : Sinalbin  [Sinapine glucosinalbate]
MOL FOR: C30 H42 N2 O15 S2 
MOL WT : 734.79
------------------------------ EPI SUMMARY (v4.10) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  -0.70
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  1084.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-033  (Modified Grain method)
    VP (Pa, 25 deg C) :  8.83E-031  (Modified Grain method)
    MP  (exp database):  101 deg C
    Subcooled liquid VP: 3.64E-032 mm Hg (25 deg C, Mod-Grain method)
                       : 4.85E-030 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  308
       log Kow used: -0.70 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.938 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Acrylates
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.41E-045  atm-m3/mole  (8.52E-040 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:  3.139E-033 atm-m3/mole  (3.181E-028 Pa-m3/mole)
      VP:   1E-030 mm Hg (source: MPBPVP)
      WS:   308 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.70  (KowWin est)
  Log Kaw used:  -42.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  41.764
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4096
   Biowin2 (Non-Linear Model)     :   0.9899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2685  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6897  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2441
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3975
 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):  4.85E-030 Pa (3.64E-032 mm Hg)
  Log Koa (Koawin est  ): 41.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18E+023 
       Octanol/air (Koa) model:  1.43E+029 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 401.7825 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 404.4425 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   19.167 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   19.041 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   785.828 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1.003E+004  L/kg (MCI method)
      Log Koc:  4.002       (MCI method)
      Koc    :  1.199  L/kg (Kow method)
      Log Koc:  0.079       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.133E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.939  years  
  Kb Half-Life at pH 7:      19.386  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 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) = -3.6068 days (HL = 0.0002473 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8969)
   Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8969)
       log Kow used: -0.70 (estimated)
 
 Volatilization from Water:
    Henry LC:  8.41E-045 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.887E+041  hours   (7.863E+039 days)
    Half-Life from Model Lake : 2.059E+042  hours   (8.578E+040 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.88e-015       0.624        1000       
   Water     10.3            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  5.98            8.1e+003     0          
     Persistence Time: 1.96e+003 hr