CAS Number: 538-71-6
SMILES : c(ccc1OCCN(Br)(C)(C)CCCCCCCCCCCC)cc1
CHEM   : 1-Dodecanaminium, N,N-dimethyl-N-(2-phenoxyethyl)-, bromide
MOL FOR: C22 H40 Br1 N1 O1 
MOL WT : 414.47
------------------------------ 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) =  4.20
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  581.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-011  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.09E-009  (Modified Grain method)
    MP  (exp database):  112.5 deg C
    Subcooled liquid VP: 2.24E-010 mm Hg (25 deg C, Mod-Grain method)
                       : 2.98E-008 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.641
       log Kow used: 4.20 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5e+005 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9497e-005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.30E-013  atm-m3/mole  (4.36E-008 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:  2.612E-011 atm-m3/mole  (2.647E-006 Pa-m3/mole)
      VP:   3.07E-011 mm Hg (source: MPBPVP)
      WS:   0.641 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -10.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.955
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9187
   Biowin2 (Non-Linear Model)     :   0.9532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5455  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6008  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3498
   Biowin6 (MITI Non-Linear Model):   0.1653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0989
 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):  2.99E-008 Pa (2.24E-010 mm Hg)
  Log Koa (Koawin est  ): 14.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  100 
       Octanol/air (Koa) model:  221 
   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 =  86.1607 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.490 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.89E+005  L/kg (MCI method)
      Log Koc:  5.276       (MCI method)
      Koc    :  1648  L/kg (Kow method)
      Log Koc:  3.217       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
    Rate constants can NOT be estimated for this structure!
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 1.850 (BCF = 70.79 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.0073 days (HL = 1.017 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.533 (BCF = 341.2)
   Log BAF Arnot-Gobas method (upper trophic) = 2.533 (BAF = 341.5)
       log Kow used: 4.20 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.772E+009  hours   (1.155E+008 days)
    Half-Life from Model Lake : 3.024E+010  hours   (1.26E+009 days)
 
 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.000339        2.98         1000       
   Water     4.58            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  40.2            8.1e+003     0          
     Persistence Time: 2.97e+003 hr