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CAS Num: 000628-97-7

SMILES : O=C(OCC)CCCCCCCCCCCCCCC

CHEM : Hexadecanoic acid, ethyl ester

MOL FOR: C18 H36 O2

MOL WT : 284.49

------------------------------ 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) = 7.74

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

Boiling Pt (deg C): 337.13 (Adapted Stein & Brown method)

Melting Pt (deg C): 72.49 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000266 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0355 (Modified Grain method)

MP (exp database): 24 deg C

BP (exp database): 191 @ 10 mm Hg deg C

VP (exp database): 2.34E-05 mm Hg (3.12E-003 Pa) at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 0.00371

log Kow used: 7.74 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0038124 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.23E-002 atm-m3/mole (1.25E+003 Pa-m3/mole)

Group Method: 1.99E-002 atm-m3/mole (2.01E+003 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.684E-002 atm-m3/mole (2.719E+003 Pa-m3/mole)

VP: 0.000266 mm Hg (source: MPBPVP)

WS: 0.00371 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.74 (KowWin est)

Log Kaw used: -0.299 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.039

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8947

Biowin2 (Non-Linear Model) : 0.9926

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0090 (weeks )

Biowin4 (Primary Survey Model) : 3.9353 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9516

Biowin6 (MITI Non-Linear Model): 0.9623

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9209

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.00312 Pa (2.34E-005 mm Hg)

Log Koa (Koawin est ): 8.039

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

Mackay model : 0.000962

Octanol/air (Koa) model: 2.69E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0336

Mackay model : 0.0714

Octanol/air (Koa) model: 0.00214

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 20.2905 E-12 cm3/molecule-sec

Half-Life = 0.527 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.326 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0525 (Junge-Pankow, Mackay avg)

0.00214 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.605E+004 L/kg (MCI method)

Log Koc: 4.416 (MCI method)

Koc : 1.383E+005 L/kg (Kow method)

Log Koc: 5.141 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec

Kb Half-Life at pH 8: 281.632 days

Kb Half-Life at pH 7: 7.711 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.165 (BCF = 1463 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2387 days (HL = 1.733 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.764 (BCF = 58.12)

Log BAF Arnot-Gobas method (upper trophic) = 2.423 (BAF = 265)

log Kow used: 7.74 (estimated)

Volatilization from Water:

Henry LC: 0.0199 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.771 hours

Half-Life from Model Lake : 160.7 hours (6.698 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 93.00 percent

Total to Air: 0.27 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.58 12.7 1000

Water 21.8 360 1000

Soil 72.2 720 1000

Sediment 4.46 3.24e+003 0

Persistence Time: 423 hr

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