CAS Num: 000096-54-8
SMILES : c1cn(C)cc1
CHEM   : 1H-Pyrrole, 1-methyl-
MOL FOR: C5 H7 N1 
MOL WT : 81.12
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.43
    Log Kow (Exper. database match) =  1.21
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  106.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -53.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  19.5  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  2.6E+003  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  115 deg C
    VP  (exp database):  2.14E+01 mm Hg (2.85E+003 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.206e+004
       log Kow used: 1.21 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10474 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Pyrazoles/Pyrroles 

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.94E-004  atm-m3/mole  (1.96E+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:  1.726E-004 atm-m3/mole  (1.749E+001 Pa-m3/mole)
      VP:   19.5 mm Hg (source: MPBPVP)
      WS:   1.21E+004 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (exp database)
  Log Kaw used:  -2.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7089
   Biowin2 (Non-Linear Model)     :   0.8649
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0199  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7307  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5041
   Biowin6 (MITI Non-Linear Model):   0.6646
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3748
 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):  2.85E+003 Pa (21.4 mm Hg)
  Log Koa (Koawin est  ): 3.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E-009 
       Octanol/air (Koa) model:  5.02E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.8E-008 
       Mackay model           :  8.41E-008 
       Octanol/air (Koa) model:  4.02E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.1360 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.165 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      6.1E-008 (Junge-Pankow, Mackay avg)
      4.02E-008 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  128.3  L/kg (MCI method)
      Log Koc:  2.108       (MCI method)
      Koc    :  11.21  L/kg (Kow method)
      Log Koc:  1.050       (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 v3.00):
   Log BCF from regression-based method = 0.465 (BCF = 2.92 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.0626 days (HL = 0.8658 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.410 (BCF = 2.571)
   Log BAF Arnot-Gobas method (upper trophic) = 0.410 (BAF = 2.571)
       log Kow used: 1.21 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000194 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.637  hours
    Half-Life from Model Lake :      115.2  hours   (4.8 days)

 Removal In Wastewater Treatment:
    Total removal:              10.37  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.69  percent
    Total to Air:                8.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.461           2.33         1000       
   Water     25.1            360          1000       
   Soil      74.3            720          1000       
   Sediment  0.173           3.24e+003    0          
     Persistence Time: 349 hr