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CAS Number: 2236-60-4
SMILES : n(ccn1)c(NC(=N2)N)c1C2(=O)
CHEM : 4(1H)-PTERIDINONE, 2-AMINO-
MOL FOR: C6 H5 N5 O1
MOL WT : 163.14
------------------------------ 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) = -1.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 428.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 179.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.17E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 5.56E-006 (Modified Grain method)
Subcooled liquid VP: 1.67E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000223 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.89 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 175 mg/L (20 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.04E-017 atm-m3/mole (2.06E-012 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: 8.951E-015 atm-m3/mole (9.070E-010 Pa-m3/mole)
VP: 4.17E-008 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.89 (KowWin est)
Log Kaw used: -15.079 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.189
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4361
Biowin2 (Non-Linear Model) : 0.2288
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7037 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5040 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0855
Biowin6 (MITI Non-Linear Model): 0.0403
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3674
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): 0.000223 Pa (1.67E-006 mm Hg)
Log Koa (Koawin est ): 13.189
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0135
Octanol/air (Koa) model: 3.79
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.327
Mackay model : 0.519
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.5870 E-12 cm3/molecule-sec
Half-Life = 0.418 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.016 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.423 (Junge-Pankow, Mackay avg)
0.997 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 115.8 L/kg (MCI method)
Log Koc: 2.064 (MCI method)
Koc : 1.633 L/kg (Kow method)
Log Koc: 0.213 (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) = -2.2218 days (HL = 0.006001 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8933)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8933)
log Kow used: -1.89 (estimated)
Volatilization from Water:
Henry LC: 2.04E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.666E+013 hours (1.527E+012 days)
Half-Life from Model Lake : 3.999E+014 hours (1.666E+013 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 2.81e-010 10 1000
Water 16.5 900 1000
Soil 83.3 1.8e+003 1000
Sediment 0.124 8.1e+003 0
Persistence Time: 1.63e+003 hr