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CAS Number: 2687-94-7
SMILES : O=C1N(CCC1)CCCCCCCC
CHEM   : 2-Pyrrolidinone, 1-octyl-
MOL FOR: C12 H23 N1 O1 
MOL WT : 197.32
------------------------------ 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) =  3.33
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  318.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00017  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0227  (Modified Grain method)
    Subcooled liquid VP: 0.000725 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0967 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  64.51
       log Kow used: 3.33 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  156.02 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Amides 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.29E-007  atm-m3/mole  (2.32E-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:  6.842E-007 atm-m3/mole  (6.933E-002 Pa-m3/mole)
      VP:   0.00017 mm Hg (source: MPBPVP)
      WS:   64.5 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -5.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.359
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9722
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0072  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0375  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6572
   Biowin6 (MITI Non-Linear Model):   0.8101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3072
 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):  0.0967 Pa (0.000725 mm Hg)
  Log Koa (Koawin est  ): 8.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.1E-005 
       Octanol/air (Koa) model:  5.61E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00112 
       Mackay model           :  0.00248 
       Octanol/air (Koa) model:  0.00447 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5249 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.718 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.0018 (Junge-Pankow, Mackay avg)
      0.00447 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  517.2  L/kg (MCI method)
      Log Koc:  2.714       (MCI method)
      Koc    :  524.4  L/kg (Kow method)
      Log Koc:  2.720       (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 = 1.865 (BCF = 73.29 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.8771 days (HL = 0.1327 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.650 (BCF = 44.7)
   Log BAF Arnot-Gobas method (upper trophic) = 1.650 (BAF = 44.7)
       log Kow used: 3.33 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.29E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3593  hours   (149.7 days)
    Half-Life from Model Lake : 3.931E+004  hours   (1638 days)
 
 Removal In Wastewater Treatment:
    Total removal:               9.72  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.591           7.44         1000       
   Water     23.9            360          1000       
   Soil      75              720          1000       
   Sediment  0.484           3.24e+003    0          
     Persistence Time: 492 hr