CAS Number: 142896-08-0
SMILES : n1ccc(C(=C)C)cc1CC
CHEM   : 
MOL FOR: C10 H13 N1 
MOL WT : 147.22
------------------------------ 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) =  3.29
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  212.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.188  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  25  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  120.4
       log Kow used: 3.29 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1706.8 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.30E-006  atm-m3/mole  (8.41E-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:  3.025E-004 atm-m3/mole  (3.065E+001 Pa-m3/mole)
      VP:   0.188 mm Hg (source: MPBPVP)
      WS:   120 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -3.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.759
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5776
   Biowin2 (Non-Linear Model)     :   0.4643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5848  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5481  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2228
   Biowin6 (MITI Non-Linear Model):   0.1356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7629
 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):  23.1 Pa (0.173 mm Hg)
  Log Koa (Koawin est  ): 6.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E-007 
       Octanol/air (Koa) model:  1.41E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.7E-006 
       Mackay model           :  1.04E-005 
       Octanol/air (Koa) model:  0.000113 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5017 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.399 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi):
      7.55E-006 (Junge-Pankow, Mackay avg)
      0.000113 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1051  L/kg (MCI method)
      Log Koc:  3.021       (MCI method)
      Koc    :  834.2  L/kg (Kow method)
      Log Koc:  2.921       (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 = 1.839 (BCF = 69.05 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.4763 days (HL = 0.334 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.920 (BCF = 83.14)
   Log BAF Arnot-Gobas method (upper trophic) = 1.920 (BAF = 83.14)
       log Kow used: 3.29 (estimated)
 
 Volatilization from Water:
    Henry LC:  8.3E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      86.83  hours   (3.618 days)
    Half-Life from Model Lake :       1049  hours   (43.71 days)
 
 Removal In Wastewater Treatment:
    Total removal:               9.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.89  percent
    Total to Air:                0.43  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0681          1.42         1000       
   Water     17.8            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  1.04            8.1e+003     0          
     Persistence Time: 1.03e+003 hr