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CAS Num: 000540-10-3

SMILES : O=C(OCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC

CHEM : Hexadecanoic acid, hexadecyl ester

MOL FOR: C32 H64 O2

MOL WT : 480.87

------------------------------ 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) = 14.61

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

Boiling Pt (deg C): 499.84 (Adapted Stein & Brown method)

Melting Pt (deg C): 191.99 (Mean or Weighted MP)

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

VP (Pa, 25 deg C) : 2E-006 (Modified Grain method)

MP (exp database): 54 deg C

Subcooled liquid VP: 2.77E-008 mm Hg (25 deg C, Mod-Grain method)

: 3.69E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.134e-010

log Kow used: 14.62 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.8087e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 6.49E-001 atm-m3/mole (6.58E+004 Pa-m3/mole)

Group Method: 2.50E+000 atm-m3/mole (2.54E+005 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: 3.028E+001 atm-m3/mole (3.068E+006 Pa-m3/mole)

VP: 1.5E-008 mm Hg (source: MPBPVP)

WS: 3.13E-010 mg/L (source: WSKOWWIN)

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

Log Kow used: 14.61 (KowWin est)

Log Kaw used: 1.424 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.186

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9097

Biowin2 (Non-Linear Model) : 0.9811

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8734 (weeks )

Biowin4 (Primary Survey Model) : 3.9211 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0592

Biowin6 (MITI Non-Linear Model): 0.9730

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9670

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): 3.69E-006 Pa (2.77E-008 mm Hg)

Log Koa (Koawin est ): 13.186

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

Mackay model : 0.812

Octanol/air (Koa) model: 3.77

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.967

Mackay model : 0.985

Octanol/air (Koa) model: 0.997

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 40.1526 E-12 cm3/molecule-sec

Half-Life = 0.266 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.197 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.976 (Junge-Pankow, Mackay avg)

0.997 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.161E+008 L/kg (MCI method)

Log Koc: 8.065 (MCI method)

Koc : 8.724E+008 L/kg (Kow method)

Log Koc: 8.941 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.077E-002 L/mol-sec

Kb Half-Life at pH 8: 2.040 years

Kb Half-Life at pH 7: 20.398 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 2.2210 days (HL = 166.3 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8936)

Log BAF Arnot-Gobas method (upper trophic) = 0.426 (BAF = 2.669)

log Kow used: 14.62 (estimated)

Volatilization from Water:

Henry LC: 2.5 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.238 hours

Half-Life from Model Lake : 208.3 hours (8.679 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 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 0.491 6.39 1000

Water 23 360 1000

Soil 76.5 720 1000

Sediment 0.00387 3.24e+003 0

Persistence Time: 502 hr

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