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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