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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:




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

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