CAS Number: 2463-02-7
SMILES : O=C(OC)CCCCCCCCCC=CCC=CCCCCC
CHEM   : METHYL 11,14-EICOSADIENOATE
MOL FOR: C21 H38 O2 
MOL WT : 322.54
------------------------------ EPI SUMMARY (v4.00) --------------------------
 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 v1.67 estimate) =  8.78
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  379.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-006  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.000707  (Modified Grain method)
    Subcooled liquid VP: 2.63E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0035 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0002857
       log Kow used: 8.78 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.000518 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.22E-002  atm-m3/mole  (2.25E+003 Pa-m3/mole)
   Group Method:   4.06E-003  atm-m3/mole  (4.11E+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:  7.873E-003 atm-m3/mole  (7.977E+002 Pa-m3/mole)
      VP:   5.3E-006 mm Hg (source: MPBPVP)
      WS:   0.000286 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.78  (KowWin est)
  Log Kaw used:  -0.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.822
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8766
   Biowin2 (Non-Linear Model)     :   0.9873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9250  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8804  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8137
   Biowin6 (MITI Non-Linear Model):   0.8613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6008
 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):  0.00351 Pa (2.63E-005 mm Hg)
  Log Koa (Koawin est  ): 8.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000856 
       Octanol/air (Koa) model:  0.000163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.03 
       Mackay model           :  0.0641 
       Octanol/air (Koa) model:  0.0129 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.6389 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 145.8389 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.982 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.880 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.047 (Junge-Pankow, Mackay avg)
      0.0129 (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    :  5.2E+005  L/kg (Kow method)
      Log Koc:  5.716       (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 v3.00):
   Log BCF from regression-based method = 2.654 (BCF = 450.7 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.8330 days (HL = 6.808 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.354 (BCF = 22.62)
   Log BAF Arnot-Gobas method (upper trophic) = 3.215 (BAF = 1639)
       log Kow used: 8.78 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00406 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.092  hours
    Half-Life from Model Lake :      173.4  hours   (7.225 days)
 
 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0714          0.688        1000       
   Water     23.3            360          1000       
   Soil      73.2            720          1000       
   Sediment  3.47            3.24e+003    0          
     Persistence Time: 472 hr