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CAS Number: 84027-86-1
SMILES : CCCc1c(nc(o1)C)C
CHEM : 2,4-dimethyl-5-propyl-1,3-oxazole
MOL FOR: C8 H13 N1 O1
MOL WT : 139.20
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 185.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 26.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.655 (Modified Grain method)
VP (Pa, 25 deg C) : 87.3 (Modified Grain method)
Subcooled liquid VP: 0.679 mm Hg (25 deg C, Mod-Grain method)
: 90.6 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 317.7
log Kow used: 2.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 425.02 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.67E-005 atm-m3/mole (1.69E+000 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: 3.776E-004 atm-m3/mole (3.826E+001 Pa-m3/mole)
VP: 0.655 mm Hg (source: MPBPVP)
WS: 318 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.84 (KowWin est)
Log Kaw used: -3.166 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.006
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8453
Biowin2 (Non-Linear Model) : 0.9407
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6670 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4413 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3751
Biowin6 (MITI Non-Linear Model): 0.3649
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0828
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): 90.5 Pa (0.679 mm Hg)
Log Koa (Koawin est ): 6.006
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.31E-008
Octanol/air (Koa) model: 2.49E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.2E-006
Mackay model : 2.65E-006
Octanol/air (Koa) model: 1.99E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.8369 E-12 cm3/molecule-sec
Half-Life = 0.904 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.843 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.92E-006 (Junge-Pankow, Mackay avg)
1.99E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1172 L/kg (MCI method)
Log Koc: 3.069 (MCI method)
Koc : 291.4 L/kg (Kow method)
Log Koc: 2.464 (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 = 1.540 (BCF = 34.67 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7289 days (HL = 0.1867 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.565 (BCF = 36.71)
Log BAF Arnot-Gobas method (upper trophic) = 1.565 (BAF = 36.71)
log Kow used: 2.84 (estimated)
Volatilization from Water:
Henry LC: 1.67E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 42.57 hours (1.774 days)
Half-Life from Model Lake : 563.3 hours (23.47 days)
Removal In Wastewater Treatment:
Total removal: 5.41 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.40 percent
Total to Air: 0.89 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.825 21.7 1000
Water 17.1 900 1000
Soil 80.9 1.8e+003 1000
Sediment 1.12 8.1e+003 0
Persistence Time: 1.04e+003 hr