CAS Number: 97298-48-1
SMILES : O=C(OC(C)CCCCCC)C=CC(=O)OC(C)CCCCCC
CHEM   : 2-butanedioic acid, bis(1-methylheptyl)ester
MOL FOR: C20 H36 O4 
MOL WT : 340.51
------------------------------ 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) =  7.94
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  359.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00961  (Modified Grain method)
    Subcooled liquid VP: 7.81E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0104 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.001167
       log Kow used: 7.94 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030997 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Acrylates
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.32E-006  atm-m3/mole  (7.41E-001 Pa-m3/mole)
   Group Method:   4.25E-006  atm-m3/mole  (4.31E-001 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:  2.768E-002 atm-m3/mole  (2.805E+003 Pa-m3/mole)
      VP:   7.21E-005 mm Hg (source: MPBPVP)
      WS:   0.00117 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.94  (KowWin est)
  Log Kaw used:  -3.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.464
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1507
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3238  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3525  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7934
   Biowin6 (MITI Non-Linear Model):   0.8603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0072
 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):  0.0104 Pa (7.81E-005 mm Hg)
  Log Koa (Koawin est  ): 11.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000288 
       Octanol/air (Koa) model:  0.0714 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0103 
       Mackay model           :  0.0225 
       Octanol/air (Koa) model:  0.851 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8160 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  29.7470 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.454 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.315 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      0.0164 (Junge-Pankow, Mackay avg)
      0.851 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  9895  L/kg (MCI method)
      Log Koc:  3.995       (MCI method)
      Koc    :  1.534E+005  L/kg (Kow method)
      Log Koc:  5.186       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  5.819E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.786  days   
  Kb Half-Life at pH 7:     137.864  days   
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 3.066 (BCF = 1164 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.3847 days (HL = 0.4124 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.991 (BCF = 9.787)
   Log BAF Arnot-Gobas method (upper trophic) = 1.082 (BAF = 12.07)
       log Kow used: 7.94 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.25E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      256.1  hours   (10.67 days)
    Half-Life from Model Lake :       2948  hours   (122.9 days)
 
 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       1.28            8.66         1000       
   Water     27              208          1000       
   Soil      70.7            416          1000       
   Sediment  0.948           1.87e+003    0          
     Persistence Time: 285 hr