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CAS Num: 000097-86-9


CHEM : 2-Propenoic acid, 2-methyl-, 2-methylpropyl ester

MOL FOR: C8 H14 O2

MOL WT : 142.20

------------------------------ 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) = 2.67

Log Kow (Exper. database match) = 2.66

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 149.47 (Adapted Stein & Brown method)

Melting Pt (deg C): -54.01 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.18 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 423 (Mean VP of Antoine & Grain methods)

BP (exp database): 155 deg C

VP (exp database): 3.63E+00 mm Hg (4.84E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 438.6

log Kow used: 2.66 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1300 mg/L (25 deg C)

Exper. Ref: ULLMANN'S ENCYCL; A21:159

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1273.6 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.39E-004 atm-m3/mole (3.44E+001 Pa-m3/mole)

Group Method: 9.52E-004 atm-m3/mole (9.64E+001 Pa-m3/mole)

Exper Database: 5.23E-04 atm-m3/mole (5.30E+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: 1.357E-003 atm-m3/mole (1.375E+002 Pa-m3/mole)

VP: 3.18 mm Hg (source: MPBPVP)

WS: 439 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.66 (exp database)

Log Kaw used: -1.670 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.330

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8540

Biowin2 (Non-Linear Model) : 0.9938

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0251 (weeks )

Biowin4 (Primary Survey Model) : 3.8715 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6452

Biowin6 (MITI Non-Linear Model): 0.7878

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4823

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): 484 Pa (3.63 mm Hg)

Log Koa (Koawin est ): 4.330

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

Mackay model : 6.2E-009

Octanol/air (Koa) model: 5.25E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.24E-007

Mackay model : 4.96E-007

Octanol/air (Koa) model: 4.2E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 22.6849 E-12 cm3/molecule-sec

Half-Life = 0.472 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.658 Hrs

Ozone Reaction:

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

Half-Life = 1.007 Days (at 7E11 mol/cm3)

Half-Life = 24.179 Hrs

Fraction sorbed to airborne particulates (phi):

3.6E-007 (Junge-Pankow, Mackay avg)

4.2E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 46.53 L/kg (MCI method)

Log Koc: 1.668 (MCI method)

Koc : 214.2 L/kg (Kow method)

Log Koc: 2.331 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.752E-003 L/mol-sec

Kb Half-Life at pH 8: 12.537 years

Kb Half-Life at pH 7: 125.369 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.422 (BCF = 26.43 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0787 days (HL = 0.08342 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.283 (BCF = 19.2)

Log BAF Arnot-Gobas method (upper trophic) = 1.283 (BAF = 19.2)

log Kow used: 2.66 (expkow database)

Volatilization from Water:

Henry LC: 0.000523 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 2.552 hours

Half-Life from Model Lake : 127.8 hours (5.326 days)

Removal In Wastewater Treatment:

Total removal: 21.52 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 3.11 percent

Total to Air: 18.32 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.14 7.71 1000

Water 36.9 360 1000

Soil 59.8 720 1000

Sediment 0.138 3.24e+003 0

Persistence Time: 209 hr

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