CAS Number: 8007-40-7
SMILES : O(CC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCCCCCC)C(=O)CCCC
         CCCC=CCC=CCCCCC
CHEM   : Oils, mustard
MOL FOR: C61 H110 O6 
MOL WT : 939.55
------------------------------ 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) =  25.04
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  879.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-022  (Modified Grain method)
    VP (Pa, 25 deg C) :  5.55E-020  (Modified Grain method)
    Subcooled liquid VP: 2.13E-018 mm Hg (25 deg C, Mod-Grain method)
                       : 2.85E-016 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  3.505e-022
       log Kow used: 25.04 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3955e-007 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.62E-003  atm-m3/mole  (2.66E+002 Pa-m3/mole)
   Group Method:   1.54E-005  atm-m3/mole  (1.56E+000 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  3.527E+006 atm-m3/mole  (3.574E+011 Pa-m3/mole)
      VP:   1E-015 mm Hg (source: MPBPVP)
      WS:   3.5E-022 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  25.04  (KowWin est)
  Log Kaw used:  -0.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.010
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1481
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4385  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9863  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2214
   Biowin6 (MITI Non-Linear Model):   0.9361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6012
 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):  2.84E-016 Pa (2.13E-018 mm Hg)
  Log Koa (Koawin est  ): 26.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+010 
       Octanol/air (Koa) model:  2.51E+013 
   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 = 290.6204 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 321.0204 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.499 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   23.989 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    80.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    31.735 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    20.628 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    :  1E+010  L/kg (MCI method)
      Log Koc:  15.223      (MCI method)
      Koc    :  4.408E+014  L/kg (Kow method)
      Log Koc:  14.644      (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.455E-001  L/mol-sec
  Kb Half-Life at pH 8:      55.135  days   
  Kb Half-Life at pH 7:       1.510  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) = 4.0178 days (HL = 1.042e+004 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
   Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
       log Kow used: 25.04 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.54E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      119.7  hours   (4.986 days)
    Half-Life from Model Lake :       1562  hours   (65.1 days)
 
 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0147          0.331        1000       
   Water     17.7            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  1.93e-011       8.1e+003     0          
     Persistence Time: 1.07e+003 hr