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CAS Number: 2210-28-8


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

MOL FOR: C7 H12 O2

MOL WT : 128.17

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 2.26

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

Boiling Pt (deg C): 140.63 (Adapted Stein & Brown method)

Melting Pt (deg C): -54.73 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.07 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 810 (Mean VP of Antoine & Grain methods)

BP (exp database): 141 deg C

VP (exp database): 6.38E+00 mm Hg (8.51E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 1104

log Kow used: 2.26 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2358.8 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 2.55E-004 atm-m3/mole (2.59E+001 Pa-m3/mole)

Group Method: 5.60E-004 atm-m3/mole (5.68E+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: 9.272E-004 atm-m3/mole (9.395E+001 Pa-m3/mole)

VP: 6.07 mm Hg (source: MPBPVP)

WS: 1.1E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.26 (KowWin est)

Log Kaw used: -1.982 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.242

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8607

Biowin2 (Non-Linear Model) : 0.9949

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0561 (weeks )

Biowin4 (Primary Survey Model) : 3.8918 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7866

Biowin6 (MITI Non-Linear Model): 0.9026

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7537

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): 851 Pa (6.38 mm Hg)

Log Koa (Koawin est ): 4.242

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

Mackay model : 3.53E-009

Octanol/air (Koa) model: 4.29E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.27E-007

Mackay model : 2.82E-007

Octanol/air (Koa) model: 3.43E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 21.2802 E-12 cm3/molecule-sec

Half-Life = 0.503 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.032 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):

2.05E-007 (Junge-Pankow, Mackay avg)

3.43E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 30.36 L/kg (MCI method)

Log Koc: 1.482 (MCI method)

Koc : 128.7 L/kg (Kow method)

Log Koc: 2.110 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.727E-003 L/mol-sec

Kb Half-Life at pH 8: 8.054 years

Kb Half-Life at pH 7: 80.536 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.156 (BCF = 14.33 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1962 days (HL = 0.06365 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.004 (BCF = 10.09)

Log BAF Arnot-Gobas method (upper trophic) = 1.004 (BAF = 10.09)

log Kow used: 2.26 (estimated)

Volatilization from Water:

Henry LC: 0.00056 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.339 hours

Half-Life from Model Lake : 120.4 hours (5.018 days)

Removal In Wastewater Treatment:

Total removal: 21.68 percent

Total biodegradation: 0.08 percent

Total sludge adsorption: 2.11 percent

Total to Air: 19.49 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.94 8.05 1000

Water 42.5 360 1000

Soil 53.4 720 1000

Sediment 0.132 3.24e+003 0

Persistence Time: 180 hr

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