CAS Num: 000083-67-0
SMILES : N1C(=O)N(C)c2ncn(C)c2C1(=O)
CHEM   : Theobromine
MOL FOR: C7 H8 N4 O2 
MOL WT : 180.17
------------------------------ 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) =  -0.05
    Log Kow (Exper. database match) =  -0.78
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  483.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-011  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.5E-009  (Modified Grain method)
    MP  (exp database):  357 deg C
    Subcooled liquid VP: 7.17E-008 mm Hg (25 deg C, Mod-Grain method)
                       : 9.56E-006 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.248e+004
       log Kow used: -0.78 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  330 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & HE,Y (2003)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32619 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Imides
       Imidazoles
       Amides 

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.63E-011  atm-m3/mole  (1.65E-006 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:  2.147E-016 atm-m3/mole  (2.175E-011 Pa-m3/mole)
      VP:   1.13E-011 mm Hg (source: MPBPVP)
      WS:   1.25E+004 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.78  (exp database)
  Log Kaw used:  -9.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6618
   Biowin2 (Non-Linear Model)     :   0.6107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8010  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5878  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1852
   Biowin6 (MITI Non-Linear Model):   0.0747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5815
 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):  9.56E-006 Pa (7.17E-008 mm Hg)
  Log Koa (Koawin est  ): 8.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.314 
       Octanol/air (Koa) model:  6.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.00486 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8609 E-12 cm3/molecule-sec
      Half-Life =     0.567 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.94 (Junge-Pankow, Mackay avg)
      0.00486 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  10  L/kg (MCI method)
      Log Koc:  1.000       (MCI method)
      Koc    :  4.066  L/kg (Kow method)
      Log Koc:  0.609       (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) = -2.0894 days (HL = 0.008139 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8974)
   Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8974)
       log Kow used: -0.78 (expkow database)

 Volatilization from Water:
    Henry LC:  1.63E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.821E+007  hours   (2.009E+006 days)
    Half-Life from Model Lake :  5.26E+008  hours   (2.192E+007 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       0.289           13.6         1000       
   Water     32.2            360          1000       
   Soil      67.4            720          1000       
   Sediment  0.0726          3.24e+003    0          
     Persistence Time: 566 hr