CAS Number: 21245-02-3
SMILES : O=C(OCC(CCCC)CC)c(ccc(N(C)C)c1)c1
CHEM   : Benzoic acid, 4-(dimethylamino)-, 2-ethylhexyl ester
MOL FOR: C17 H27 N1 O2 
MOL WT : 277.41
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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) =  5.77
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  344.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00472  (Modified Grain method)
    Subcooled liquid VP: 0.000178 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0237 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.1977
       log Kow used: 5.77 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6963 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.01E-006  atm-m3/mole  (4.06E-001 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:  6.536E-005 atm-m3/mole  (6.622E+000 Pa-m3/mole)
      VP:   3.54E-005 mm Hg (source: MPBPVP)
      WS:   0.198 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -3.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.555
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6928
   Biowin2 (Non-Linear Model)     :   0.9410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7699  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6575  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3767
   Biowin6 (MITI Non-Linear Model):   0.2192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1206
 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):  0.0237 Pa (0.000178 mm Hg)
  Log Koa (Koawin est  ): 9.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000126 
       Octanol/air (Koa) model:  0.000881 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00454 
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  0.0658 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.9890 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.00728 (Junge-Pankow, Mackay avg)
      0.0658 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2230  L/kg (MCI method)
      Log Koc:  3.348       (MCI method)
      Koc    :  9680  L/kg (Kow method)
      Log Koc:  3.986       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  3.720E-004  L/mol-sec
  Kb Half-Life at pH 8:      59.046  years  
  Kb Half-Life at pH 7:     590.462  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 3.471 (BCF = 2958 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.4379 days (HL = 0.3648 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.142 (BCF = 138.6)
   Log BAF Arnot-Gobas method (upper trophic) = 2.144 (BAF = 139.2)
       log Kow used: 5.77 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.01E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      244.9  hours   (10.2 days)
    Half-Life from Model Lake :       2811  hours   (117.1 days)
 
 Removal In Wastewater Treatment:
    Total removal:              90.88  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       0.196           1.93         1000       
   Water     24.1            360          1000       
   Soil      74              720          1000       
   Sediment  1.7             3.24e+003    0          
     Persistence Time: 466 hr