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CAS Num: 007425-14-1


CHEM : Hexanoic acid, 2-ethyl-, 2-ethylhexyl ester

MOL FOR: C16 H32 O2

MOL WT : 256.43

------------------------------ 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) = 6.61

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

Boiling Pt (deg C): 293.42 (Adapted Stein & Brown method)

Melting Pt (deg C): 21.35 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00277 (Modified Grain method)

VP (Pa, 25 deg C) : 0.369 (Modified Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.0493

log Kow used: 6.61 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.11446 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 6.97E-003 atm-m3/mole (7.07E+002 Pa-m3/mole)

Group Method: 1.86E-002 atm-m3/mole (1.88E+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: 1.896E-002 atm-m3/mole (1.921E+003 Pa-m3/mole)

VP: 0.00277 mm Hg (source: MPBPVP)

WS: 0.0493 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.61 (KowWin est)

Log Kaw used: -0.545 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.155

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0165

Biowin2 (Non-Linear Model) : 0.9992

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3694 (days-weeks )

Biowin4 (Primary Survey Model) : 4.2449 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6380

Biowin6 (MITI Non-Linear Model): 0.7879

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0436

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): 0.369 Pa (0.00277 mm Hg)

Log Koa (Koawin est ): 7.155

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

Mackay model : 8.12E-006

Octanol/air (Koa) model: 3.51E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000293

Mackay model : 0.000649

Octanol/air (Koa) model: 0.000281

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 17.2746 E-12 cm3/molecule-sec

Half-Life = 0.619 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.430 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000471 (Junge-Pankow, Mackay avg)

0.000281 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 6795 L/kg (MCI method)

Log Koc: 3.832 (MCI method)

Koc : 3.279E+004 L/kg (Kow method)

Log Koc: 4.516 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 8.935E-004 L/mol-sec

Kb Half-Life at pH 8: 24.581 years

Kb Half-Life at pH 7: 245.806 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.654 (BCF = 451.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0396 days (HL = 0.9128 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.315 (BCF = 206.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.382 (BAF = 240.7)

log Kow used: 6.61 (estimated)

Volatilization from Water:

Henry LC: 0.0186 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.684 hours

Half-Life from Model Lake : 152.6 hours (6.36 days)

Removal In Wastewater Treatment:

Total removal: 94.07 percent

Total biodegradation: 0.73 percent

Total sludge adsorption: 90.20 percent

Total to Air: 3.14 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 4.04 14.9 1000

Water 23.3 208 1000

Soil 70.1 416 1000

Sediment 2.53 1.87e+003 0

Persistence Time: 223 hr

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