SMILES : CC1=NC(OC1C)C
CHEM : Oxazole, 2,5-dihydro-2,4,5-trimethyl-
CAS NUM: 022694-96-8
MOL FOR: C6 H11 N1 O1
MOL WT : 113.16
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 2.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 143.12 (Adapted Stein & Brown method)
Melting Pt (deg C): -13.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.51 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1134
log Kow used: 2.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3199 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.17E-003 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 7.235E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.31 (KowWin est)
Log Kaw used: -1.320 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.630
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3463
Biowin2 (Non-Linear Model) : 0.1163
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9404 (weeks )
Biowin4 (Primary Survey Model) : 3.6747 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4031
Biowin6 (MITI Non-Linear Model): 0.2594
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4190
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): 675 Pa (5.06 mm Hg)
Log Koa (Koawin est ): 3.630
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.45E-009
Octanol/air (Koa) model: 1.05E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.61E-007
Mackay model : 3.56E-007
Octanol/air (Koa) model: 8.38E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.3913 E-12 cm3/molecule-sec
Half-Life = 0.615 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.380 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 2.58E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 21.17
Log Koc: 1.326
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.077 (BCF = 11.95)
log Kow used: 2.31 (estimated)
Volatilization from Water:
Henry LC: 0.00117 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.907 hours
Half-Life from Model Lake : 106.8 hours (4.452 days)
Removal In Wastewater Treatment:
Total removal: 34.24 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 1.96 percent
Total to Air: 32.21 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.5 14.8 1000
Water 36.9 360 1000
Soil 56.4 720 1000
Sediment 0.193 3.24e+003 0
Persistence Time: 188 hr