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CAS Number: 14408-42-5

SMILES : O(C(=NC1(CO)C)CCCCCCCC=CCCCCCCCC)C1

CHEM : 4-Oxazolemethanol, 2-(8-heptadecenyl)-4,5-dihydro-4-methyl-

MOL FOR: C22 H41 N1 O2

MOL WT : 351.58

------------------------------ EPI SUMMARY (v4.10) --------------------------

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 v1.68 estimate) = 8.52

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 436.93 (Adapted Stein & Brown method)

Melting Pt (deg C): 166.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.22E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 6.95E-008 (Modified Grain method)

Subcooled liquid VP: 1.5E-008 mm Hg (25 deg C, Mod-Grain method)

: 1.99E-006 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.0003196

log Kow used: 8.52 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.001924 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.75E-007 atm-m3/mole (1.78E-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: 7.556E-007 atm-m3/mole (7.656E-002 Pa-m3/mole)

VP: 5.22E-010 mm Hg (source: MPBPVP)

WS: 0.00032 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 8.52 (KowWin est)

Log Kaw used: -5.145 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.665

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6634

Biowin2 (Non-Linear Model) : 0.3218

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6684 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5856 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6691

Biowin6 (MITI Non-Linear Model): 0.6351

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2805

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): 2E-006 Pa (1.5E-008 mm Hg)

Log Koa (Koawin est ): 13.665

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.5

Octanol/air (Koa) model: 11.4

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.982

Mackay model : 0.992

Octanol/air (Koa) model: 0.999

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 86.9782 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 94.5782 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.476 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.357 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):

0.987 (Junge-Pankow, Mackay avg)

0.999 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 5.888E+004 L/kg (MCI method)

Log Koc: 4.770 (MCI method)

Koc : 1.367E+005 L/kg (Kow method)

Log Koc: 5.136 (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 v3.01):

Log BCF from regression-based method = 2.782 (BCF = 604.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.0017 days (HL = 10.04 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.764 (BCF = 58.11)

Log BAF Arnot-Gobas method (upper trophic) = 3.898 (BAF = 7908)

log Kow used: 8.52 (estimated)

Volatilization from Water:

Henry LC: 1.75E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6275 hours (261.5 days)

Half-Life from Model Lake : 6.861E+004 hours (2859 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 0.0491 1.23 1000

Water 16.6 900 1000

Soil 80.1 1.8e+003 1000

Sediment 3.3 8.1e+003 0

Persistence Time: 1.13e+003 hr

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