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CAS Num: 000058-08-2

SMILES : CN1C(=O)N(C)c2ncn(C)c2C1(=O)

CHEM : 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-

MOL FOR: C8 H10 N4 O2

MOL WT : 194.19

------------------------------ 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) = 0.16

Log Kow (Exper. database match) = -0.07

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 430.85 (Adapted Stein & Brown method)

Melting Pt (deg C): 180.30 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.33E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 9.77E-007 (Modified Grain method)

MP (exp database): 238 deg C

Subcooled liquid VP: 1.46E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000195 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 2632

log Kow used: -0.07 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 2.16e+004 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 11308 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 : 3.58E-011 atm-m3/mole (3.63E-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: 7.116E-013 atm-m3/mole (7.210E-008 Pa-m3/mole)

VP: 7.33E-009 mm Hg (source: MPBPVP)

WS: 2.63E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.07 (exp database)

Log Kaw used: -8.835 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.765

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6551

Biowin2 (Non-Linear Model) : 0.5625

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7700 (weeks )

Biowin4 (Primary Survey Model) : 3.5676 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1439

Biowin6 (MITI Non-Linear Model): 0.0521

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5019

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): 0.000195 Pa (1.46E-006 mm Hg)

Log Koa (Koawin est ): 8.765

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

Mackay model : 0.0154

Octanol/air (Koa) model: 0.000143

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.358

Mackay model : 0.552

Octanol/air (Koa) model: 0.0113

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 19.4185 E-12 cm3/molecule-sec

Half-Life = 0.551 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.610 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.455 (Junge-Pankow, Mackay avg)

0.0113 (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 : 9.552 L/kg (Kow method)

Log Koc: 0.980 (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) = -1.6621 days (HL = 0.02177 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.029 (BCF = 0.9352)

Log BAF Arnot-Gobas method (upper trophic) = -0.029 (BAF = 0.9352)

log Kow used: -0.07 (expkow database)

Volatilization from Water:

Henry LC: 3.58E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.279E+007 hours (9.496E+005 days)

Half-Life from Model Lake : 2.486E+008 hours (1.036E+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 0.00347 13.2 1000

Water 30.6 360 1000

Soil 69.4 720 1000

Sediment 0.0688 3.24e+003 0

Persistence Time: 639 hr

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