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CAS Number: 66-22-8

SMILES : N1C(=O)NC(=O)C=C1

CHEM : 2,4(1H,3H)-Pyrimidinedione

MOL FOR: C4 H4 N2 O2

MOL WT : 112.09

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = -0.87

Log Kow (Exper. database match) = -1.07

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 367.19 (Adapted Stein & Brown method)

Melting Pt (deg C): 149.71 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.43E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 1.91E-006 (Modified Grain method)

MP (exp database): 338 deg C

VP (exp database): 4.67E-05 mm Hg (6.23E-003 Pa) at 25 deg C

Subcooled liquid VP: 0.0582 mm Hg (25 deg C, exp database VP )

: 7.76 Pa (25 deg C, exp database VP )

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 4.299e+004

log Kow used: -1.07 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 3600 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 18546 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Imides

Amides

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 8.67E-011 atm-m3/mole (8.79E-006 Pa-m3/mole)

Group Method: Incomplete

Exper Database: 1.91E-09 atm-m3/mole (1.94E-004 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 4.906E-014 atm-m3/mole (4.971E-009 Pa-m3/mole)

VP: 1.43E-008 mm Hg (source: MPBPVP)

WS: 4.3E+004 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: -1.07 (exp database)

Log Kaw used: -7.107 (exp database)

Log Koa (KOAWIN v1.10 estimate): 6.037

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6942

Biowin2 (Non-Linear Model) : 0.8049

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9515 (weeks )

Biowin4 (Primary Survey Model) : 3.6860 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3911

Biowin6 (MITI Non-Linear Model): 0.3423

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6890

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): 7.76 Pa (0.0582 mm Hg)

Log Koa (Koawin est ): 6.037

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 3.87E-007

Octanol/air (Koa) model: 2.67E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.4E-005

Mackay model : 3.09E-005

Octanol/air (Koa) model: 2.14E-005

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.7680 E-12 cm3/molecule-sec

Half-Life = 1.220 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 14.639 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec

Half-Life = 6.549 Days (at 7E11 mol/cm3)

Fraction sorbed to airborne particulates (phi):

2.24E-005 (Junge-Pankow, Mackay avg)

2.14E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.267 L/kg (MCI method)

Log Koc: 0.630 (MCI method)

Koc : 2.198 L/kg (Kow method)

Log Koc: 0.342 (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) = -3.2105 days (HL = 0.0006158 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8947)

Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8947)

log Kow used: -1.07 (expkow database)

Volatilization from Water:

Henry LC: 1.91E-009 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 3.245E+005 hours (1.352E+004 days)

Half-Life from Model Lake : 3.541E+006 hours (1.475E+005 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 0.171 24.7 1000

Water 35 360 1000

Soil 64.8 720 1000

Sediment 0.0704 3.24e+003 0

Persistence Time: 584 hr

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