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CAS Number: 7085-85-0
SMILES : O=C(OCC)C(C(#N))=C
CHEM : 2-Propenoic acid, 2-cyano-, ethyl ester
MOL FOR: C6 H7 N1 O2
MOL WT : 125.13
------------------------------ 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) = 1.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 204.14 (Adapted Stein & Brown method)
Melting Pt (deg C): -9.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.293 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 39.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3213
log Kow used: 1.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0639e+005 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 : 2.74E-007 atm-m3/mole (2.77E-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: 1.501E-005 atm-m3/mole (1.521E+000 Pa-m3/mole)
VP: 0.293 mm Hg (source: MPBPVP)
WS: 3.21E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.42 (KowWin est)
Log Kaw used: -4.951 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.371
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1692
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9805 (weeks )
Biowin4 (Primary Survey Model) : 3.8310 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8175
Biowin6 (MITI Non-Linear Model): 0.8908
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8073
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): 35.9 Pa (0.269 mm Hg)
Log Koa (Koawin est ): 6.371
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.36E-008
Octanol/air (Koa) model: 5.77E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.02E-006
Mackay model : 6.69E-006
Octanol/air (Koa) model: 4.61E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.5401 E-12 cm3/molecule-sec
Half-Life = 2.356 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.271 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):
4.86E-006 (Junge-Pankow, Mackay avg)
4.61E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.829 L/kg (MCI method)
Log Koc: 0.834 (MCI method)
Koc : 108.9 L/kg (Kow method)
Log Koc: 2.037 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.214E-003 L/mol-sec
Kb Half-Life at pH 8: 6.834 years
Kb Half-Life at pH 7: 68.343 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.602 (BCF = 4.001 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5616 days (HL = 0.02744 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.341 (BCF = 2.194)
Log BAF Arnot-Gobas method (upper trophic) = 0.341 (BAF = 2.194)
log Kow used: 1.42 (estimated)
Volatilization from Water:
Henry LC: 2.74E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2391 hours (99.64 days)
Half-Life from Model Lake : 2.618E+004 hours (1091 days)
Removal In Wastewater Treatment:
Total removal: 1.97 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.86 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 2.45 55.5 1000
Water 37.5 360 1000
Soil 59.9 720 1000
Sediment 0.0795 3.24e+003 0
Persistence Time: 449 hr