CAS Number: 110-63-4
SMILES : OCCCCO
CHEM   : 1,4-Butanediol
MOL FOR: C4 H10 O2 
MOL WT : 90.12
------------------------------ EPI SUMMARY (v4.00) --------------------------
 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 v1.67 estimate) =  -0.22
    Log Kow (Exper. database match) =  -0.83
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  195.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00544  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  0.725  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  20.4 deg C
    BP  (exp database):  235 deg C
    VP  (exp database):  1.05E-02 mm Hg (1.40E+000 Pa) at 25 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.362e+005
       log Kow used: -0.83 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.30E-007  atm-m3/mole  (2.33E-002 Pa-m3/mole)
   Group Method:   1.12E-010  atm-m3/mole  (1.13E-005 Pa-m3/mole)
   Exper Database: 1.30E-09  atm-m3/mole  (1.32E-004 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:  1.014E-009 atm-m3/mole  (1.027E-004 Pa-m3/mole)
      VP:   0.00544 mm Hg (source: MPBPVP)
      WS:   6.36E+005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.83  (exp database)
  Log Kaw used:  -7.275  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.445
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0221
   Biowin2 (Non-Linear Model)     :   0.9814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3200  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9766  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9640
   Biowin6 (MITI Non-Linear Model):   0.9747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2056
 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):  1.4 Pa (0.0105 mm Hg)
  Log Koa (Koawin est  ): 6.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-006 
       Octanol/air (Koa) model:  6.84E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-005 
       Mackay model           :  0.000171 
       Octanol/air (Koa) model:  5.47E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1478 E-12 cm3/molecule-sec
      Half-Life =     0.959 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000124 (Junge-Pankow, Mackay avg)
      5.47E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1  L/kg (MCI method)
      Log Koc:  0.000       (MCI method)
      Koc    :  0.4397  L/kg (Kow method)
      Log Koc:  -0.357      (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.0496 days (HL = 0.00892 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8972)
   Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8972)
       log Kow used: -0.83 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.3E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 4.275E+005  hours   (1.781E+004 days)
    Half-Life from Model Lake : 4.664E+006  hours   (1.943E+005 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0448          23           1000       
   Water     33.6            208          1000       
   Soil      66.3            416          1000       
   Sediment  0.0594          1.87e+003    0          
     Persistence Time: 388 hr