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CAS Number: 10586-17-1
SMILES : O=C(OC(C)C)C(C(#N))=C
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:
Acrylates
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