CAS Num: 000119-65-3
SMILES : n(ccc(c1ccc2)c2)c1
CHEM   : Isoquinoline
MOL FOR: C9 H7 N1 
MOL WT : 129.16
------------------------------ 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) =  2.14
    Log Kow (Exper. database match) =  2.08
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  240.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0366  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.88  (Modified Grain method)
    MP  (exp database):  26.47 deg C
    BP  (exp database):  243.2 deg C
    VP  (exp database):  7.00E-02 mm Hg (9.33E+000 Pa) at 25 deg C
    Subcooled liquid VP: 0.0724 mm Hg (25 deg C, exp database VP )
                       : 9.65 Pa  (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1551
       log Kow used: 2.08 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4520 mg/L (25 deg C)
        Exper. Ref:  PEARLMAN,RS ET AL. (1984)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7160.4 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.88E-007  atm-m3/mole  (6.97E-002 Pa-m3/mole)
   Group Method:   4.15E-007  atm-m3/mole  (4.21E-002 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:  4.010E-006 atm-m3/mole  (4.064E-001 Pa-m3/mole)
      VP:   0.0366 mm Hg (source: MPBPVP)
      WS:   1.55E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (exp database)
  Log Kaw used:  -4.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6861
   Biowin2 (Non-Linear Model)     :   0.7640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9137  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3854
   Biowin6 (MITI Non-Linear Model):   0.4104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1681
 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):  9.65 Pa (0.0724 mm Hg)
  Log Koa (Koawin est  ): 6.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11E-007 
       Octanol/air (Koa) model:  1.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.12E-005 
       Mackay model           :  2.49E-005 
       Octanol/air (Koa) model:  8.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5000 E-12 cm3/molecule-sec
      Half-Life =     1.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.100 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.8E-005 (Junge-Pankow, Mackay avg)
      8.4E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1544  L/kg (MCI method)
      Log Koc:  3.189       (MCI method)
      Koc    :  63.8  L/kg (Kow method)
      Log Koc:  1.805       (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 = 1.039 (BCF = 10.95 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.5201 days (HL = 0.3019 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.071 (BCF = 11.77)
   Log BAF Arnot-Gobas method (upper trophic) = 1.071 (BAF = 11.77)
       log Kow used: 2.08 (expkow database)

 Volatilization from Water:
    Henry LC:  4.15E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1605  hours   (66.85 days)
    Half-Life from Model Lake :  1.76E+004  hours   (733.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.6             30.2         1000       
   Water     22.3            360          1000       
   Soil      74.9            720          1000       
   Sediment  1.16            3.24e+003    0          
     Persistence Time: 525 hr