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CAS Number: 94794-09-9
SMILES : CCCCc1nc(c(o1)C)CCC
CHEM : 2-butyl-5-methyl-4-propyl-1,3-oxazole
MOL FOR: C11 H19 N1 O1
MOL WT : 181.28
------------------------------ 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) = 4.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 242.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 49.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0227 (Modified Grain method)
VP (Pa, 25 deg C) : 3.02 (Modified Grain method)
Subcooled liquid VP: 0.0383 mm Hg (25 deg C, Mod-Grain method)
: 5.1 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 11.28
log Kow used: 4.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.554 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.90E-005 atm-m3/mole (3.95E+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: 4.800E-004 atm-m3/mole (4.864E+001 Pa-m3/mole)
VP: 0.0227 mm Hg (source: MPBPVP)
WS: 11.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.31 (KowWin est)
Log Kaw used: -2.797 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.107
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9337
Biowin2 (Non-Linear Model) : 0.9822
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8724 (weeks )
Biowin4 (Primary Survey Model) : 3.6497 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2520
Biowin6 (MITI Non-Linear Model): 0.2104
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1782
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): 5.11 Pa (0.0383 mm Hg)
Log Koa (Koawin est ): 7.107
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.87E-007
Octanol/air (Koa) model: 3.14E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.12E-005
Mackay model : 4.7E-005
Octanol/air (Koa) model: 0.000251
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.5789 E-12 cm3/molecule-sec
Half-Life = 0.687 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.239 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.41E-005 (Junge-Pankow, Mackay avg)
0.000251 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7424 L/kg (MCI method)
Log Koc: 3.871 (MCI method)
Koc : 5499 L/kg (Kow method)
Log Koc: 3.740 (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 = 2.512 (BCF = 325.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3058 days (HL = 0.4946 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.281 (BCF = 191.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.281 (BAF = 191.2)
log Kow used: 4.31 (estimated)
Volatilization from Water:
Henry LC: 3.9E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 21.59 hours
Half-Life from Model Lake : 348.4 hours (14.52 days)
Removal In Wastewater Treatment:
Total removal: 46.60 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 45.07 percent
Total to Air: 1.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.47 16.5 1000
Water 21.3 360 1000
Soil 72.5 720 1000
Sediment 4.77 3.24e+003 0
Persistence Time: 477 hr