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CAS Num: 068140-98-7
SMILES : O(C(=NC1(CC)CO)CCCCCCCC=CCCCCCCCC)C1
CHEM : 4-Oxazolemethanol, 4-ethyl-2-(8-heptadecenyl)-4,5-dihydro-
MOL FOR: C23 H43 N1 O2
MOL WT : 365.60
------------------------------ 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) = 9.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 448.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 174.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.92E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.56E-008 (Modified Grain method)
Subcooled liquid VP: 6.73E-009 mm Hg (25 deg C, Mod-Grain method)
: 8.98E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.0001
log Kow used: 9.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00058102 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.33E-007 atm-m3/mole (2.36E-002 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: 9.236E-007 atm-m3/mole (9.359E-002 Pa-m3/mole)
VP: 1.92E-010 mm Hg (source: MPBPVP)
WS: 0.0001 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.01 (KowWin est)
Log Kaw used: -5.021 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.031
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6567
Biowin2 (Non-Linear Model) : 0.2800
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6374 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5653 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6768
Biowin6 (MITI Non-Linear Model): 0.6407
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3065
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): 8.97E-007 Pa (6.73E-009 mm Hg)
Log Koa (Koawin est ): 14.031
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.34
Octanol/air (Koa) model: 26.4
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.992
Mackay model : 0.996
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 88.1271 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 95.7271 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.456 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.341 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.994 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.154E+005 L/kg (MCI method)
Log Koc: 5.062 (MCI method)
Koc : 2.551E+005 L/kg (Kow method)
Log Koc: 5.407 (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 = 2.541 (BCF = 347.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1408 days (HL = 13.83 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.423 (BCF = 26.51)
Log BAF Arnot-Gobas method (upper trophic) = 3.803 (BAF = 6360)
log Kow used: 9.01 (estimated)
Volatilization from Water:
Henry LC: 2.33E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4807 hours (200.3 days)
Half-Life from Model Lake : 5.26E+004 hours (2191 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0493 1.23 1000
Water 16.8 900 1000
Soil 80.9 1.8e+003 1000
Sediment 2.21 8.1e+003 0
Persistence Time: 1.12e+003 hr