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CAS Number: 107-13-1

SMILES : C(#N)C=C

CHEM : 2-Propenenitrile

MOL FOR: C3 H3 N1

MOL WT : 53.06

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 0.21

Log Kow (Exper. database match) = 0.25

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

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

Boiling Pt (deg C): 94.65 (Adapted Stein & Brown method)

Melting Pt (deg C): -72.38 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 97.5 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.3E+004 (Mean VP of Antoine & Grain methods)

MP (exp database): -83.5 deg C

BP (exp database): 77.3 deg C

VP (exp database): 1.09E+02 mm Hg (1.45E+004 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 4.529e+004

log Kow used: 0.25 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 7.45e+004 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 86474 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Nitriles

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

Bond Method : 1.38E-004 atm-m3/mole (1.39E+001 Pa-m3/mole)

Group Method: 1.38E-004 atm-m3/mole (1.39E+001 Pa-m3/mole)

Exper Database: 1.38E-04 atm-m3/mole (1.40E+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: 1.503E-004 atm-m3/mole (1.523E+001 Pa-m3/mole)

VP: 97.5 mm Hg (source: MPBPVP)

WS: 4.53E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.25 (exp database)

Log Kaw used: -2.249 (exp database)

Log Koa (KOAWIN v1.10 estimate): 2.499

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0293

Biowin2 (Non-Linear Model) : 0.9990

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9995 (weeks )

Biowin4 (Primary Survey Model) : 3.7060 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6445

Biowin6 (MITI Non-Linear Model): 0.7881

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6155

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): 1.45E+004 Pa (109 mm Hg)

Log Koa (Koawin est ): 2.499

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

Mackay model : 2.06E-010

Octanol/air (Koa) model: 7.74E-011

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.46E-009

Mackay model : 1.65E-008

Octanol/air (Koa) model: 6.2E-009

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 4.2080 E-12 cm3/molecule-sec

Half-Life = 2.542 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 30.502 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):

1.2E-008 (Junge-Pankow, Mackay avg)

6.2E-009 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8.511 L/kg (MCI method)

Log Koc: 0.930 (MCI method)

Koc : 28.55 L/kg (Kow method)

Log Koc: 1.456 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1455 days (HL = 0.07152 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.014 (BCF = 1.033)

Log BAF Arnot-Gobas method (upper trophic) = 0.014 (BAF = 1.033)

log Kow used: 0.25 (expkow database)

Volatilization from Water:

Henry LC: 0.000138 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 3.834 hours

Half-Life from Model Lake : 102.9 hours (4.288 days)

Removal In Wastewater Treatment:

Total removal: 8.21 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.66 percent

Total to Air: 6.46 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 10.4 61.4 1000

Water 40.9 360 1000

Soil 48.6 720 1000

Sediment 0.0896 3.24e+003 0

Persistence Time: 258 hr

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