CAS Num: 000083-34-1
SMILES : c1ccc2c(C)cnc2c1
CHEM   : 1H-Indole, 3-methyl-
MOL FOR: C9 H9 N1 
MOL WT : 131.18
------------------------------ 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) =  2.60
    Log Kow (Exper. database match) =  2.60
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  267.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0023  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.307  (Modified Grain method)
    MP  (exp database):  97.5 deg C
    BP  (exp database):  266 deg C
    VP  (exp database):  5.55E-03 mm Hg (7.40E-001 Pa) at 25 deg C
    Subcooled liquid VP: 0.0289 mm Hg (25 deg C, exp database VP )
                       : 3.86 Pa  (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  547.6
       log Kow used: 2.60 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  498 mg/L (25 deg C)
        Exper. Ref:  PEARLMAN,RS ET AL. (1984)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  187.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   9.78E-007  atm-m3/mole  (9.90E-002 Pa-m3/mole)
   Group Method:   2.13E-006  atm-m3/mole  (2.16E-001 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  7.250E-007 atm-m3/mole  (7.346E-002 Pa-m3/mole)
      VP:   0.0023 mm Hg (source: MPBPVP)
      WS:   548 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (exp database)
  Log Kaw used:  -4.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7398
   Biowin2 (Non-Linear Model)     :   0.8485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8344  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5899  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4044
   Biowin6 (MITI Non-Linear Model):   0.4126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0128
 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):  3.85 Pa (0.0289 mm Hg)
  Log Koa (Koawin est  ): 6.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79E-007 
       Octanol/air (Koa) model:  2.44E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.81E-005 
       Mackay model           :  6.23E-005 
       Octanol/air (Koa) model:  0.000195 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      4.52E-005 (Junge-Pankow, Mackay avg)
      0.000195 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1387  L/kg (MCI method)
      Log Koc:  3.142       (MCI method)
      Koc    :  180.4  L/kg (Kow method)
      Log Koc:  2.256       (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 = 1.382 (BCF = 24.13 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.2294 days (HL = 0.5896 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.556 (BCF = 36.01)
   Log BAF Arnot-Gobas method (upper trophic) = 1.556 (BAF = 36.01)
       log Kow used: 2.60 (expkow database)

 Volatilization from Water:
    Henry LC:  2.13E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        316  hours   (13.17 days)
    Half-Life from Model Lake :       3543  hours   (147.6 days)

 Removal In Wastewater Treatment:
    Total removal:               3.53  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.31  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.131           1.28         1000       
   Water     24.5            360          1000       
   Soil      74.2            720          1000       
   Sediment  1.16            3.24e+003    0          
     Persistence Time: 463 hr