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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