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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

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