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CAS Number: 10586-17-1


CHEM : 2-Propenoic acid, 2-cyano-, 1-methylethyl ester

MOL FOR: C7 H9 N1 O2

MOL WT : 139.16

------------------------------ 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) = 1.83

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

Boiling Pt (deg C): 211.90 (Adapted Stein & Brown method)

Melting Pt (deg C): -8.92 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.198 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 26.4 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1243

log Kow used: 1.84 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 57580 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Vinyl/Allyl Nitriles

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

Bond Method : 3.63E-007 atm-m3/mole (3.68E-002 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.917E-005 atm-m3/mole (2.955E+000 Pa-m3/mole)

VP: 0.198 mm Hg (source: MPBPVP)

WS: 1.24E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.83 (KowWin est)

Log Kaw used: -4.829 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.659

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1625

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9495 (weeks )

Biowin4 (Primary Survey Model) : 3.8107 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6761

Biowin6 (MITI Non-Linear Model): 0.7658

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5359

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): 24.4 Pa (0.183 mm Hg)

Log Koa (Koawin est ): 6.659

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

Mackay model : 1.23E-007

Octanol/air (Koa) model: 1.12E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.44E-006

Mackay model : 9.84E-006

Octanol/air (Koa) model: 8.95E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.3170 E-12 cm3/molecule-sec

Half-Life = 1.693 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 20.319 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.008750 E-17 cm3/molecule-sec

Half-Life = 130.971 Days (at 7E11 mol/cm3)

Fraction sorbed to airborne particulates (phi):

7.14E-006 (Junge-Pankow, Mackay avg)

8.95E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10.47 L/kg (MCI method)

Log Koc: 1.020 (MCI method)

Koc : 183.6 L/kg (Kow method)

Log Koc: 2.264 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.415E-003 L/mol-sec

Kb Half-Life at pH 8: 9.093 years

Kb Half-Life at pH 7: 90.927 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.878 (BCF = 7.546 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4396 days (HL = 0.03634 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.632 (BCF = 4.283)

Log BAF Arnot-Gobas method (upper trophic) = 0.632 (BAF = 4.283)

log Kow used: 1.84 (estimated)

Volatilization from Water:

Henry LC: 3.63E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1904 hours (79.33 days)

Half-Life from Model Lake : 2.087E+004 hours (869.5 days)

Removal In Wastewater Treatment:

Total removal: 2.14 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.02 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.32 40.1 1000

Water 36.4 360 1000

Soil 61.2 720 1000

Sediment 0.0828 3.24e+003 0

Persistence Time: 437 hr

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