CAS Number: 55682-88-7
SMILES : O=C(OC)CCCCCCCCCC=CCC=CCC=CCC
CHEM   : 11,14,17-EICOSATRIENOIC ACID, METHYL ESTER
MOL FOR: C21 H36 O2 
MOL WT : 320.52
------------------------------ 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) =  8.57
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  382.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-006  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.000601  (Modified Grain method)
    Subcooled liquid VP: 2.15E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00287 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.0004482
       log Kow used: 8.57 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011388 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.96E-002  atm-m3/mole  (1.98E+003 Pa-m3/mole)
   Group Method:   1.07E-003  atm-m3/mole  (1.08E+002 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:  4.244E-003 atm-m3/mole  (4.300E+002 Pa-m3/mole)
      VP:   4.51E-006 mm Hg (source: MPBPVP)
      WS:   0.000448 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.57  (KowWin est)
  Log Kaw used:  -0.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.666
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8776
   Biowin2 (Non-Linear Model)     :   0.9876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9294  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8833  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7333
   Biowin6 (MITI Non-Linear Model):   0.7470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4018
 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):  0.00287 Pa (2.15E-005 mm Hg)
  Log Koa (Koawin est  ): 8.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  0.000114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0364 
       Mackay model           :  0.0773 
       Octanol/air (Koa) model:  0.00902 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.7832 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 206.5832 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.698 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.621 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    39.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    60.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.458 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.0568 (Junge-Pankow, Mackay avg)
      0.00902 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1.577E+005  L/kg (MCI method)
      Log Koc:  5.198       (MCI method)
      Koc    :  3.98E+005  L/kg (Kow method)
      Log Koc:  5.600       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  3.016E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.000  days   
  Kb Half-Life at pH 7:       7.283  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 2.759 (BCF = 574.4 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.9214 days (HL = 8.345 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.644 (BCF = 44.04)
   Log BAF Arnot-Gobas method (upper trophic) = 3.647 (BAF = 4433)
       log Kow used: 8.57 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00107 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.807  hours
    Half-Life from Model Lake :      180.7  hours   (7.531 days)
 
 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0482          0.469        1000       
   Water     22.5            360          1000       
   Soil      72.1            720          1000       
   Sediment  5.31            3.24e+003    0          
     Persistence Time: 480 hr