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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