CAS Num: 000589-82-2
SMILES : OC(CCCC)CC
CHEM   : 3-Heptanol
MOL FOR: C7 H16 O1 
MOL WT : 116.21
------------------------------ 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) =  2.24
    Log Kow (Exper. database match) =  2.24
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  160.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.739  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  98.5  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  66 @ 20 mm Hg deg C
    VP  (exp database):  7.40E-01 mm Hg (9.87E+001 Pa) at 22 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4095
       log Kow used: 2.24 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4000 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3949.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.34E-005  atm-m3/mole  (2.37E+000 Pa-m3/mole)
   Group Method:   4.55E-005  atm-m3/mole  (4.62E+000 Pa-m3/mole)
   Exper Database: 2.83E-05  atm-m3/mole  (2.87E+000 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:  2.759E-005 atm-m3/mole  (2.796E+000 Pa-m3/mole)
      VP:   0.739 mm Hg (source: MPBPVP)
      WS:   4.1E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (exp database)
  Log Kaw used:  -2.937  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9594
   Biowin2 (Non-Linear Model)     :   0.9869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4007  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0786  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6754
   Biowin6 (MITI Non-Linear Model):   0.8620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4301
 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):  98.7 Pa (0.74 mm Hg)
  Log Koa (Koawin est  ): 5.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04E-008 
       Octanol/air (Koa) model:  3.69E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.1E-006 
       Mackay model           :  2.43E-006 
       Octanol/air (Koa) model:  2.95E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8709 E-12 cm3/molecule-sec
      Half-Life =     0.674 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.087 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.77E-006 (Junge-Pankow, Mackay avg)
      2.95E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  18.49  L/kg (MCI method)
      Log Koc:  1.267       (MCI method)
      Koc    :  56.58  L/kg (Kow method)
      Log Koc:  1.753       (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 = 1.145 (BCF = 13.96 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.7783 days (HL = 0.1666 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.148 (BCF = 14.06)
   Log BAF Arnot-Gobas method (upper trophic) = 1.148 (BAF = 14.06)
       log Kow used: 2.24 (expkow database)

 Volatilization from Water:
    Henry LC:  2.83E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       23.4  hours
    Half-Life from Model Lake :      345.7  hours   (14.4 days)

 Removal In Wastewater Treatment:
    Total removal:               4.03  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  percent
    Total to Air:                1.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3               16.2         1000       
   Water     34.8            208          1000       
   Soil      62.1            416          1000       
   Sediment  0.0841          1.87e+003    0          
     Persistence Time: 242 hr