CAS Number: 13372-81-1
SMILES : ON=CC=Cc1ccccc1
CHEM   : 
MOL FOR: C9 H9 N1 O1 
MOL WT : 147.18
------------------------------ 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) =  1.78
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  284.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000355  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0473  (Modified Grain method)
    Subcooled liquid VP: 0.000356 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0475 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  2366
       log Kow used: 1.78 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  192.86 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Aliphatic Amines
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.60E-007  atm-m3/mole  (2.64E-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:  2.906E-008 atm-m3/mole  (2.944E-003 Pa-m3/mole)
      VP:   0.000355 mm Hg (source: MPBPVP)
      WS:   2.37E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -4.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.753
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8056
   Biowin2 (Non-Linear Model)     :   0.9381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8959  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2771
   Biowin6 (MITI Non-Linear Model):   0.2377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2642
 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):  0.0475 Pa (0.000356 mm Hg)
  Log Koa (Koawin est  ): 6.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.32E-005 
       Octanol/air (Koa) model:  1.39E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00228 
       Mackay model           :  0.00503 
       Octanol/air (Koa) model:  0.000111 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.1732 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  67.7732 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.133 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.894 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      0.00365 (Junge-Pankow, Mackay avg)
      0.000111 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2700  L/kg (MCI method)
      Log Koc:  3.431       (MCI method)
      Koc    :  35.03  L/kg (Kow method)
      Log Koc:  1.544       (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 = 0.840 (BCF = 6.919 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.0606 days (HL = 0.08697 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.723 (BCF = 5.287)
   Log BAF Arnot-Gobas method (upper trophic) = 0.723 (BAF = 5.287)
       log Kow used: 1.78 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.6E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2733  hours   (113.9 days)
    Half-Life from Model Lake : 2.992E+004  hours   (1247 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.197           2.07         1000       
   Water     23.8            360          1000       
   Soil      73.9            720          1000       
   Sediment  2.06            3.24e+003    0          
     Persistence Time: 478 hr