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CAS Number: 552-62-5

SMILES : Cn1cnc2NC(=O)NC(=O)c12

CHEM : 7-Methylxanthine

MOL FOR: C6 H6 N4 O2

MOL WT : 166.14

------------------------------ EPI SUMMARY (v4.11) --------------------------

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 v1.68 estimate) = -0.60

Log Kow (Exper. database match) = -0.89

Exper. Ref: GASPARI,F & BONATI,M (1987)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 472.94 (Adapted Stein & Brown method)

Melting Pt (deg C): 199.96 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.88E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 2.51E-007 (Modified Grain method)

MP (exp database): > 300 deg C

Subcooled liquid VP: 1.32E-007 mm Hg (25 deg C, Mod-Grain method)

: 1.76E-005 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 1.807e+004

log Kow used: -0.89 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 63029 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Imidazoles

Carbonyl Ureas

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 7.95E-013 atm-m3/mole (8.06E-008 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: 2.274E-014 atm-m3/mole (2.305E-009 Pa-m3/mole)

VP: 1.88E-009 mm Hg (source: MPBPVP)

WS: 1.81E+004 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: -0.89 (exp database)

Log Kaw used: -10.488 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.598

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6685

Biowin2 (Non-Linear Model) : 0.6569

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8320 (weeks )

Biowin4 (Primary Survey Model) : 3.6080 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2265

Biowin6 (MITI Non-Linear Model): 0.1061

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6611

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): 1.76E-005 Pa (1.32E-007 mm Hg)

Log Koa (Koawin est ): 9.598

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.17

Octanol/air (Koa) model: 0.000973

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.86

Mackay model : 0.932

Octanol/air (Koa) model: 0.0722

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 54.9014 E-12 cm3/molecule-sec

Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.338 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.896 (Junge-Pankow, Mackay avg)

0.0722 (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 : 3.716 L/kg (Kow method)

Log Koc: 0.570 (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 v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.3324 days (HL = 0.004652 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8955)

Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8955)

log Kow used: -0.89 (expkow database)

Volatilization from Water:

Henry LC: 7.95E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9.493E+008 hours (3.955E+007 days)

Half-Life from Model Lake : 1.036E+010 hours (4.315E+008 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 0.000168 4.68 1000

Water 30.6 360 1000

Soil 69.4 720 1000

Sediment 0.0688 3.24e+003 0

Persistence Time: 640 hr

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