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CAS Number: 73545-17-2

SMILES : CC=CC(=O)OCCC(C)C

CHEM : 2-Butenoic acid, 3-methylbutyl ester, (E)-

MOL FOR: C9 H16 O2

MOL WT : 156.23

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 3.03

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

Boiling Pt (deg C): 184.80 (Adapted Stein & Brown method)

Melting Pt (deg C): -32.74 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.764 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 102 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 183.6

log Kow used: 3.03 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 528.62 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Acrylates

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

Bond Method : 4.50E-004 atm-m3/mole (4.56E+001 Pa-m3/mole)

Group Method: 2.08E-004 atm-m3/mole (2.11E+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: 8.554E-004 atm-m3/mole (8.667E+001 Pa-m3/mole)

VP: 0.764 mm Hg (source: MPBPVP)

WS: 184 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.03 (KowWin est)

Log Kaw used: -1.735 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.765

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8474

Biowin2 (Non-Linear Model) : 0.9924

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9941 (weeks )

Biowin4 (Primary Survey Model) : 3.8513 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6529

Biowin6 (MITI Non-Linear Model): 0.7919

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5083

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): 92.7 Pa (0.695 mm Hg)

Log Koa (Koawin est ): 4.765

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

Mackay model : 3.24E-008

Octanol/air (Koa) model: 1.43E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.17E-006

Mackay model : 2.59E-006

Octanol/air (Koa) model: 1.14E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 25.8479 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 28.5079 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 4.966 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 4.502 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

1.88E-006 (Junge-Pankow, Mackay avg)

1.14E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 98.81 L/kg (MCI method)

Log Koc: 1.995 (MCI method)

Koc : 343.2 L/kg (Kow method)

Log Koc: 2.535 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 7.497E-003 L/mol-sec

Kb Half-Life at pH 8: 2.929 years

Kb Half-Life at pH 7: 29.295 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.667 (BCF = 46.45 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9764 days (HL = 0.1056 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.495 (BCF = 31.26)

Log BAF Arnot-Gobas method (upper trophic) = 1.495 (BAF = 31.26)

log Kow used: 3.03 (estimated)

Volatilization from Water:

Henry LC: 0.000208 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.794 hours

Half-Life from Model Lake : 157.1 hours (6.546 days)

Removal In Wastewater Treatment:

Total removal: 14.35 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.53 percent

Total to Air: 8.70 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.64 8.24 1000

Water 26.3 360 1000

Soil 71.9 720 1000

Sediment 0.153 3.24e+003 0

Persistence Time: 333 hr

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