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CAS Number: 120-73-0

SMILES : c2ncc1ncnc1n2

CHEM : Purine

MOL FOR: C5 H4 N4

MOL WT : 120.11

------------------------------ 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) = -0.82

Log Kow (Exper. database match) = -0.37

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

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

Boiling Pt (deg C): 344.47 (Adapted Stein & Brown method)

Melting Pt (deg C): 120.95 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.62E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000216 (Modified Grain method)

MP (exp database): 216.5 deg C

Subcooled liquid VP: 0.000178 mm Hg (25 deg C, Mod-Grain method)

: 0.0238 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.017e+004

log Kow used: -0.37 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 5e+005 mg/L (20 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

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

Bond Method : 1.99E-010 atm-m3/mole (2.01E-005 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: 2.517E-011 atm-m3/mole (2.551E-006 Pa-m3/mole)

VP: 1.62E-006 mm Hg (source: MPBPVP)

WS: 1.02E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.37 (exp database)

Log Kaw used: -8.090 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.720

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6904

Biowin2 (Non-Linear Model) : 0.7864

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9337 (weeks )

Biowin4 (Primary Survey Model) : 3.6744 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3795

Biowin6 (MITI Non-Linear Model): 0.3586

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5498

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): 0.0237 Pa (0.000178 mm Hg)

Log Koa (Koawin est ): 7.720

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

Mackay model : 0.000126

Octanol/air (Koa) model: 1.29E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00454

Mackay model : 0.01

Octanol/air (Koa) model: 0.00103

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 36.0000 E-12 cm3/molecule-sec

Half-Life = 0.297 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.565 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00728 (Junge-Pankow, Mackay avg)

0.00103 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 54.36 L/kg (MCI method)

Log Koc: 1.735 (MCI method)

Koc : 32.91 L/kg (Kow method)

Log Koc: 1.517 (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) = -1.7375 days (HL = 0.0183 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.040 (BCF = 0.9122)

Log BAF Arnot-Gobas method (upper trophic) = -0.040 (BAF = 0.9122)

log Kow used: -0.37 (expkow database)

Volatilization from Water:

Henry LC: 1.99E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.224E+006 hours (1.344E+005 days)

Half-Life from Model Lake : 3.518E+007 hours (1.466E+006 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 0.00397 7.13 1000

Water 21.6 360 1000

Soil 78.3 720 1000

Sediment 0.0877 3.24e+003 0

Persistence Time: 720 hr

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