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CAS Number: 1076-22-8
SMILES : CN1C(=O)NC(=O)c2ncnc12
CHEM : 3-Methylxanthine
MOL FOR: C6 H6 N4 O2
MOL WT : 166.14
------------------------------ 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) = -0.60
Log Kow (Exper. database match) = -0.50
Exper. Ref: GASPARI,F & BONATI,M (1987)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 511.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 217.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.25E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.66E-008 (Modified Grain method)
MP (exp database): > 300 deg C
Subcooled liquid VP: 1.42E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.9E-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): 8394
log Kow used: -0.50 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 63029 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Imidazoles
Carbonyl Ureas
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.64E-013 atm-m3/mole (7.74E-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: 3.255E-015 atm-m3/mole (3.299E-010 Pa-m3/mole)
VP: 1.25E-010 mm Hg (source: MPBPVP)
WS: 8.39E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.50 (exp database)
Log Kaw used: -10.505 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.005
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6685
Biowin2 (Non-Linear Model) : 0.6569
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8320 (weeks )
Biowin4 (Primary Survey Model) : 3.6080 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2265
Biowin6 (MITI Non-Linear Model): 0.1061
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6611
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): 1.89E-006 Pa (1.42E-008 mm Hg)
Log Koa (Koawin est ): 10.005
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.58
Octanol/air (Koa) model: 0.00248
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.983
Mackay model : 0.992
Octanol/air (Koa) model: 0.166
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.7249 E-12 cm3/molecule-sec
Half-Life = 0.571 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.855 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.988 (Junge-Pankow, Mackay avg)
0.166 (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 : 5.808 L/kg (Kow method)
Log Koc: 0.764 (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) = -2.2125 days (HL = 0.00613 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.8996)
Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.8996)
log Kow used: -0.50 (expkow database)
Volatilization from Water:
Henry LC: 7.64E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.878E+008 hours (4.116E+007 days)
Half-Life from Model Lake : 1.078E+010 hours (4.49E+008 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 0.00146 13.7 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr