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CAS Num: 067883-79-8


CHEM : 2-Butenoic acid, 2-methyl-, 3-hexenyl ester, (E,Z)-

MOL FOR: C11 H18 O2

MOL WT : 182.26

------------------------------ 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) = 3.93

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

Boiling Pt (deg C): 235.97 (Adapted Stein & Brown method)

Melting Pt (deg C): -8.55 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0572 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 7.63 (Mean VP of Antoine & Grain methods)

MP (exp database): <25 deg C

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

Water Solubility at 25 deg C (mg/L): 23.73

log Kow used: 3.93 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 112.82 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 8.24E-004 atm-m3/mole (8.34E+001 Pa-m3/mole)

Group Method: 4.06E-004 atm-m3/mole (4.11E+001 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: 5.781E-004 atm-m3/mole (5.857E+001 Pa-m3/mole)

VP: 0.0572 mm Hg (source: MPBPVP)

WS: 23.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.93 (KowWin est)

Log Kaw used: -1.473 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.403

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9434

Biowin2 (Non-Linear Model) : 0.9982

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2349 (weeks )

Biowin4 (Primary Survey Model) : 4.0828 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6817

Biowin6 (MITI Non-Linear Model): 0.7581

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3089

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): 7.27 Pa (0.0545 mm Hg)

Log Koa (Koawin est ): 5.403

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

Mackay model : 4.13E-007

Octanol/air (Koa) model: 6.21E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.49E-005

Mackay model : 3.3E-005

Octanol/air (Koa) model: 4.97E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 91.1752 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 98.7752 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.408 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.299 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 20.393749 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.004 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

2.4E-005 (Junge-Pankow, Mackay avg)

4.97E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 350.5 L/kg (MCI method)

Log Koc: 2.545 (MCI method)

Koc : 1080 L/kg (Kow method)

Log Koc: 3.033 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.522E-003 L/mol-sec

Kb Half-Life at pH 8: 14.428 years

Kb Half-Life at pH 7: 144.275 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.259 (BCF = 181.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4192 days (HL = 0.3809 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.136 (BCF = 136.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.136 (BAF = 136.9)

log Kow used: 3.93 (estimated)

Volatilization from Water:

Henry LC: 0.000406 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.324 hours

Half-Life from Model Lake : 149.5 hours (6.228 days)

Removal In Wastewater Treatment:

Total removal: 36.74 percent

Total biodegradation: 0.26 percent

Total sludge adsorption: 25.07 percent

Total to Air: 11.40 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.183 0.912 1000

Water 21.2 360 1000

Soil 78.3 720 1000

Sediment 0.313 3.24e+003 0

Persistence Time: 359 hr

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