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CAS Number: 504-07-4
SMILES : O=C(NCCC1(=O))N1
CHEM : 2,4(1H,3H)-Pyrimidinedione, dihydro-
MOL FOR: C4 H6 N2 O2
MOL WT : 114.10
------------------------------ 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) = -0.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 365.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 148.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.08E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000411 (Modified Grain method)
Subcooled liquid VP: 5.59E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00745 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.86e+004
log Kow used: -0.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 22056 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Carbonyl Ureas
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.04E-010 atm-m3/mole (1.06E-005 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: 2.486E-011 atm-m3/mole (2.519E-006 Pa-m3/mole)
VP: 3.08E-006 mm Hg (source: MPBPVP)
WS: 1.86E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.65 (KowWin est)
Log Kaw used: -8.371 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.721
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6932
Biowin2 (Non-Linear Model) : 0.8003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9470 (weeks )
Biowin4 (Primary Survey Model) : 3.6831 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4121
Biowin6 (MITI Non-Linear Model): 0.4267
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5961
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): 0.00745 Pa (5.59E-005 mm Hg)
Log Koa (Koawin est ): 7.721
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000403
Octanol/air (Koa) model: 1.29E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0143
Mackay model : 0.0312
Octanol/air (Koa) model: 0.00103
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.7963 E-12 cm3/molecule-sec
Half-Life = 0.601 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.212 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0228 (Junge-Pankow, Mackay avg)
0.00103 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.138 L/kg (MCI method)
Log Koc: 0.330 (MCI method)
Koc : 3.387 L/kg (Kow method)
Log Koc: 0.530 (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) = -3.0925 days (HL = 0.0008082 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8973)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8973)
log Kow used: -0.65 (estimated)
Volatilization from Water:
Henry LC: 1.04E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.013E+006 hours (2.506E+005 days)
Half-Life from Model Lake : 6.56E+007 hours (2.733E+006 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 0.00242 14.4 1000
Water 36.5 360 1000
Soil 63.5 720 1000
Sediment 0.07 3.24e+003 0
Persistence Time: 596 hr