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CAS Number: 6440-58-0
SMILES : O=C(N(C(C1(=O))(C)C)CO)N1CO
CHEM : 2,4-Imidazolidinedione, 1,3-bis(hydroxymethyl)-5,5-dimethyl-
MOL FOR: C7 H12 N2 O4
MOL WT : 188.18
------------------------------ 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) = -2.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 411.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 171.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.06E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.42E-007 (Modified Grain method)
Subcooled liquid VP: 3.46E-008 mm Hg (25 deg C, Mod-Grain method)
: 4.62E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.612e+005
log Kow used: -2.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.1413e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Imides
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.10E-012 atm-m3/mole (7.19E-007 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: 1.005E-015 atm-m3/mole (1.018E-010 Pa-m3/mole)
VP: 1.06E-009 mm Hg (source: MPBPVP)
WS: 2.61E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.37 (KowWin est)
Log Kaw used: -9.537 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.167
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7915
Biowin2 (Non-Linear Model) : 0.7003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8911 (weeks )
Biowin4 (Primary Survey Model) : 3.6817 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6418
Biowin6 (MITI Non-Linear Model): 0.5982
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6602
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.61E-006 Pa (3.46E-008 mm Hg)
Log Koa (Koawin est ): 7.167
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.65
Octanol/air (Koa) model: 3.61E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.959
Mackay model : 0.981
Octanol/air (Koa) model: 0.000288
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.1466 E-12 cm3/molecule-sec
Half-Life = 0.355 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.258 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.97 (Junge-Pankow, Mackay avg)
0.000288 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 0.05151 L/kg (Kow method)
Log Koc: -1.288 (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) = -3.8868 days (HL = 0.0001298 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)
log Kow used: -2.37 (estimated)
Volatilization from Water:
Henry LC: 7.1E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.131E+008 hours (4.713E+006 days)
Half-Life from Model Lake : 1.234E+009 hours (5.142E+007 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 0.00471 8.52 1000
Water 30.6 360 1000
Soil 69.3 720 1000
Sediment 0.0689 3.24e+003 0
Persistence Time: 638 hr