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CAS Number: 51200-87-4
SMILES : O(CC(N1)(C)C)C1
CHEM : Oxazolidine, 4,4-dimethyl-
MOL FOR: C5 H11 N1 O1
MOL WT : 101.15
------------------------------ 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) = -0.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 136.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 2.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.58 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.01E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -0.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.02E-006 atm-m3/mole (3.06E-001 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: 1.009E-006 atm-m3/mole (1.022E-001 Pa-m3/mole)
VP: 7.58 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: -0.08 (KowWin est)
Log Kaw used: -3.908 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.828
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3219
Biowin2 (Non-Linear Model) : 0.0780
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7793 (weeks )
Biowin4 (Primary Survey Model) : 3.5819 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5539
Biowin6 (MITI Non-Linear Model): 0.5312
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0227
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): 932 Pa (6.99 mm Hg)
Log Koa (Koawin est ): 3.828
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.22E-009
Octanol/air (Koa) model: 1.65E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.16E-007
Mackay model : 2.58E-007
Octanol/air (Koa) model: 1.32E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 101.7305 E-12 cm3/molecule-sec
Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.262 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.87E-007 (Junge-Pankow, Mackay avg)
1.32E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.432 L/kg (MCI method)
Log Koc: 0.975 (MCI method)
Koc : 5.581 L/kg (Kow method)
Log Koc: 0.747 (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) = -1.0533 days (HL = 0.08846 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.017 (BCF = 0.9622)
Log BAF Arnot-Gobas method (upper trophic) = -0.017 (BAF = 0.9622)
log Kow used: -0.08 (estimated)
Volatilization from Water:
Henry LC: 3.02E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 196 hours (8.167 days)
Half-Life from Model Lake : 2223 hours (92.61 days)
Removal In Wastewater Treatment:
Total removal: 2.02 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.348 2.52 1000
Water 40.5 360 1000
Soil 59.1 720 1000
Sediment 0.0902 3.24e+003 0
Persistence Time: 364 hr