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CAS Number: 689-12-3

SMILES : O=C(OC(C)C)C=C

CHEM : 2-Propenoic acid, 1-methylethyl ester

MOL FOR: C6 H10 O2

MOL WT : 114.15

------------------------------ EPI SUMMARY (v4.11) --------------------------

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 v1.68 estimate) = 1.64

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

Boiling Pt (deg C): 109.98 (Adapted Stein & Brown method)

Melting Pt (deg C): -69.83 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 24.3 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 3.24E+003 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 4216

log Kow used: 1.64 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7377 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Acrylates

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

Bond Method : 1.63E-004 atm-m3/mole (1.65E+001 Pa-m3/mole)

Group Method: 1.47E-004 atm-m3/mole (1.49E+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: 8.657E-004 atm-m3/mole (8.772E+001 Pa-m3/mole)

VP: 24.3 mm Hg (source: MPBPVP)

WS: 4.22E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.64 (KowWin est)

Log Kaw used: -2.176 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.816

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8674

Biowin2 (Non-Linear Model) : 0.9958

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0871 (weeks )

Biowin4 (Primary Survey Model) : 3.9120 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6850

Biowin6 (MITI Non-Linear Model): 0.8457

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4624

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): 3.05E+003 Pa (22.9 mm Hg)

Log Koa (Koawin est ): 3.816

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

Mackay model : 9.83E-010

Octanol/air (Koa) model: 1.61E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.55E-008

Mackay model : 7.86E-008

Octanol/air (Koa) model: 1.29E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.6436 E-12 cm3/molecule-sec

Half-Life = 0.846 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.152 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec

Half-Life = 6.549 Days (at 7E11 mol/cm3)

Fraction sorbed to airborne particulates (phi):

5.7E-008 (Junge-Pankow, Mackay avg)

1.29E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 16.32 L/kg (MCI method)

Log Koc: 1.213 (MCI method)

Koc : 58.43 L/kg (Kow method)

Log Koc: 1.767 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.834E-002 L/mol-sec

Kb Half-Life at pH 8: 1.198 years

Kb Half-Life at pH 7: 11.975 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.747 (BCF = 5.582 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4918 days (HL = 0.03222 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.489 (BCF = 3.087)

Log BAF Arnot-Gobas method (upper trophic) = 0.489 (BAF = 3.087)

log Kow used: 1.64 (estimated)

Volatilization from Water:

Henry LC: 0.000147 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 5.346 hours

Half-Life from Model Lake : 147.9 hours (6.163 days)

Removal In Wastewater Treatment:

Total removal: 8.71 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.82 percent

Total to Air: 6.81 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 4.45 18 1000

Water 38.8 360 1000

Soil 56.7 720 1000

Sediment 0.0975 3.24e+003 0

Persistence Time: 261 hr

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