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CAS Number: 68-94-0

SMILES : N1C=Nc2ncnc2C1(=O)

CHEM : 6H-Purin-6-one, 1,7-dihydro-

MOL FOR: C5 H4 N4 O1

MOL WT : 136.11

------------------------------ 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) = -1.19

Log Kow (Exper. database match) = -1.11

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

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

Boiling Pt (deg C): 485.14 (Adapted Stein & Brown method)

Melting Pt (deg C): 205.66 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.48E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 4.64E-007 (Modified Grain method)

MP (exp database): 150 dec deg C

Subcooled liquid VP: 6.51E-008 mm Hg (25 deg C, Mod-Grain method)

: 8.68E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.775e+004

log Kow used: -1.11 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 700 mg/L (23 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 v1.11):

Class(es) found:

Imidazoles

Amides

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

Bond Method : 2.55E-013 atm-m3/mole (2.58E-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: 1.651E-014 atm-m3/mole (1.673E-009 Pa-m3/mole)

VP: 3.48E-009 mm Hg (source: MPBPVP)

WS: 3.78E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: -1.11 (exp database)

Log Kaw used: -10.982 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.872

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8929

Biowin2 (Non-Linear Model) : 0.9774

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8442 (weeks )

Biowin4 (Primary Survey Model) : 3.8568 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4545

Biowin6 (MITI Non-Linear Model): 0.3712

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2122

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): 8.68E-006 Pa (6.51E-008 mm Hg)

Log Koa (Koawin est ): 9.872

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

Mackay model : 0.346

Octanol/air (Koa) model: 0.00183

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.926

Mackay model : 0.965

Octanol/air (Koa) model: 0.128

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 49.4540 E-12 cm3/molecule-sec

Half-Life = 0.216 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.595 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.945 (Junge-Pankow, Mackay avg)

0.128 (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 : 2.874 L/kg (Kow method)

Log Koc: 0.458 (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) = -1.8958 days (HL = 0.01271 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8958)

Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8958)

log Kow used: -1.11 (expkow database)

Volatilization from Water:

Henry LC: 2.55E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.679E+009 hours (1.116E+008 days)

Half-Life from Model Lake : 2.922E+010 hours (1.218E+009 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 2.84e-005 5.19 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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