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CAS Num: 016491-54-6


CHEM : Butanoic acid, 1-ethenylhexyl ester

MOL FOR: C12 H22 O2

MOL WT : 198.31

------------------------------ 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) = 4.58

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

Boiling Pt (deg C): 235.59 (Adapted Stein & Brown method)

Melting Pt (deg C): 0.66 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0584 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 7.78 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 5.441

log Kow used: 4.58 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.6851 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Vinyl/Allyl Esters

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

Bond Method : 1.67E-003 atm-m3/mole (1.70E+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: 2.801E-003 atm-m3/mole (2.838E+002 Pa-m3/mole)

VP: 0.0584 mm Hg (source: MPBPVP)

WS: 5.44 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.58 (KowWin est)

Log Kaw used: -1.166 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.746

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9357

Biowin2 (Non-Linear Model) : 0.9978

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1995 (weeks )

Biowin4 (Primary Survey Model) : 4.0597 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7311

Biowin6 (MITI Non-Linear Model): 0.8640

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3006

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): 7.4 Pa (0.0555 mm Hg)

Log Koa (Koawin est ): 5.746

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

Mackay model : 4.05E-007

Octanol/air (Koa) model: 1.37E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.46E-005

Mackay model : 3.24E-005

Octanol/air (Koa) model: 1.09E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 37.3454 E-12 cm3/molecule-sec

Half-Life = 0.286 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.437 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

2.35E-005 (Junge-Pankow, Mackay avg)

1.09E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 655.2 L/kg (MCI method)

Log Koc: 2.816 (MCI method)

Koc : 2471 L/kg (Kow method)

Log Koc: 3.393 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.503E-002 L/mol-sec

Kb Half-Life at pH 8: 1.461 years

Kb Half-Life at pH 7: 14.611 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.691 (BCF = 490.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6228 days (HL = 0.2384 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.996 (BCF = 99.07)

Log BAF Arnot-Gobas method (upper trophic) = 1.996 (BAF = 99.08)

log Kow used: 4.58 (estimated)

Volatilization from Water:

Henry LC: 0.00167 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.931 hours

Half-Life from Model Lake : 139.1 hours (5.798 days)

Removal In Wastewater Treatment:

Total removal: 71.02 percent

Total biodegradation: 0.43 percent

Total sludge adsorption: 53.08 percent

Total to Air: 17.51 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.33 5.29 1000

Water 21.4 360 1000

Soil 76.8 720 1000

Sediment 0.526 3.24e+003 0

Persistence Time: 309 hr

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