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CAS Num: 077311-02-5
SMILES : CC1N=C(CO1)C
CHEM : 2,4-DIMETHYL-3-OXAZOLINE
MOL FOR: C5 H9 N1 O1
MOL WT : 99.13
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 127.03 (Adapted Stein & Brown method)
Melting Pt (deg C): -22.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 11.4 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.52E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2856
log Kow used: 1.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9257.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.80E-004 atm-m3/mole (8.92E+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: 5.206E-004 atm-m3/mole (5.275E+001 Pa-m3/mole)
VP: 11.4 mm Hg (source: MPBPVP)
WS: 2.86E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.89 (KowWin est)
Log Kaw used: -1.444 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.334
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3530
Biowin2 (Non-Linear Model) : 0.1384
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9714 (weeks )
Biowin4 (Primary Survey Model) : 3.6950 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4517
Biowin6 (MITI Non-Linear Model): 0.4262
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3391
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): 1.41E+003 Pa (10.6 mm Hg)
Log Koa (Koawin est ): 3.334
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.12E-009
Octanol/air (Koa) model: 5.3E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.67E-008
Mackay model : 1.7E-007
Octanol/air (Koa) model: 4.24E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.3933 E-12 cm3/molecule-sec
Half-Life = 0.863 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.357 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.23E-007 (Junge-Pankow, Mackay avg)
4.24E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 27.67 L/kg (MCI method)
Log Koc: 1.442 (MCI method)
Koc : 75.84 L/kg (Kow method)
Log Koc: 1.880 (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 v3.00):
Log BCF from regression-based method = 0.915 (BCF = 8.214 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6343 days (HL = 0.2321 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.896 (BCF = 7.873)
Log BAF Arnot-Gobas method (upper trophic) = 0.896 (BAF = 7.873)
log Kow used: 1.89 (estimated)
Volatilization from Water:
Henry LC: 0.00088 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.678 hours
Half-Life from Model Lake : 101.8 hours (4.241 days)
Removal In Wastewater Treatment:
Total removal: 28.58 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 1.62 percent
Total to Air: 26.89 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 10.7 20.7 1000
Water 46.2 360 1000
Soil 43 720 1000
Sediment 0.138 3.24e+003 0
Persistence Time: 156 hr