CAS Number: 947-04-6
SMILES : O=C(NCCCCCCCCCC1)C1
CHEM   : Azacyclotridecan-2-one
MOL FOR: C12 H23 N1 O1 
MOL WT : 197.32
------------------------------ 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) =  3.61
    Log Kow (Exper. database match) =  2.92
       Exper. Ref:  CHEMICALS INSPECTION AND TESTING INSTITU (1992)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  361.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-006  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.000494  (Modified Grain method)
    MP  (exp database):  150-153 deg C
    Subcooled liquid VP: 6.93E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00925 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  144.9
       log Kow used: 2.92 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  290 mg/L (25 deg C)
        Exper. Ref:  CHEMICALS INSPECTION AND TESTING INSTITU (1992)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6284.8 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Amides 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.39E-007  atm-m3/mole  (1.41E-002 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:  6.648E-009 atm-m3/mole  (6.736E-004 Pa-m3/mole)
      VP:   3.71E-006 mm Hg (source: MPBPVP)
      WS:   145 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (exp database)
  Log Kaw used:  -5.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.165
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8638
   Biowin2 (Non-Linear Model)     :   0.9477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7089  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7685  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4687
   Biowin6 (MITI Non-Linear Model):   0.5785
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0519
 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):  0.00924 Pa (6.93E-005 mm Hg)
  Log Koa (Koawin est  ): 8.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000325 
       Octanol/air (Koa) model:  3.59E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0116 
       Mackay model           :  0.0253 
       Octanol/air (Koa) model:  0.00286 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8566 E-12 cm3/molecule-sec
      Half-Life =     0.398 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.0185 (Junge-Pankow, Mackay avg)
      0.00286 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  897.7  L/kg (MCI method)
      Log Koc:  2.953       (MCI method)
      Koc    :  327.1  L/kg (Kow method)
      Log Koc:  2.515       (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 = 1.594 (BCF = 39.23 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.6821 days (HL = 0.2079 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.631 (BCF = 42.8)
   Log BAF Arnot-Gobas method (upper trophic) = 1.631 (BAF = 42.8)
       log Kow used: 2.92 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.39E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5918  hours   (246.6 days)
    Half-Life from Model Lake : 6.468E+004  hours   (2695 days)
 
 Removal In Wastewater Treatment:
    Total removal:               5.07  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.276           9.56         1000       
   Water     16.6            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.828           8.1e+003     0          
     Persistence Time: 1.19e+003 hr