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CAS Number: 77-71-4
SMILES : O=C(NC(C1(=O))(C)C)N1
CHEM : 2,4-Imidazolidinedione, 5,5-dimethyl-
MOL FOR: C5 H8 N2 O2
MOL WT : 128.13
------------------------------ 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) = -0.27
Log Kow (Exper. database match) = -0.48
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 366.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 150.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.36E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000181 (Modified Grain method)
MP (exp database): 178 deg C
Subcooled liquid VP: 5.28E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00703 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.177e+004
log Kow used: -0.48 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+005 mg/L (10 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6849.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Imides
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.77E-009 atm-m3/mole (2.80E-004 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: 1.948E-011 atm-m3/mole (1.974E-006 Pa-m3/mole)
VP: 1.36E-006 mm Hg (source: MPBPVP)
WS: 1.18E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.48 (exp database)
Log Kaw used: -6.946 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.466
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5026
Biowin2 (Non-Linear Model) : 0.3696
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7039 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5094 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3994
Biowin6 (MITI Non-Linear Model): 0.3240
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3427
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): 0.00704 Pa (5.28E-005 mm Hg)
Log Koa (Koawin est ): 6.466
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000426
Octanol/air (Koa) model: 7.18E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0152
Mackay model : 0.033
Octanol/air (Koa) model: 5.74E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.0608 E-12 cm3/molecule-sec
Half-Life = 3.495 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 41.934 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0241 (Junge-Pankow, Mackay avg)
5.74E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.832 L/kg (MCI method)
Log Koc: 0.452 (MCI method)
Koc : 4.205 L/kg (Kow method)
Log Koc: 0.624 (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) = -3.0763 days (HL = 0.000839 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.8994)
Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.8994)
log Kow used: -0.48 (expkow database)
Volatilization from Water:
Henry LC: 2.77E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.393E+005 hours (9969 days)
Half-Life from Model Lake : 2.61E+006 hours (1.088E+005 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 0.0378 83.9 1000
Water 42.3 900 1000
Soil 57.6 1.8e+003 1000
Sediment 0.0868 8.1e+003 0
Persistence Time: 1.02e+003 hr