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CAS Number: 18936-17-9
SMILES : CCC(C)C(#N)
CHEM : 2-Methylbutyronitrile
MOL FOR: C5 H9 N1
MOL WT : 83.13
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.25
Log Kow (Exper. database match) = 1.05
Exper. Ref: TANII,H & HASHIMOTO,K (1984)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 129.33 (Adapted Stein & Brown method)
Melting Pt (deg C): -57.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 12.5 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.67E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 125 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8889
log Kow used: 1.05 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18504 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.15E-005 atm-m3/mole (7.24E+000 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: 1.538E-004 atm-m3/mole (1.559E+001 Pa-m3/mole)
VP: 12.5 mm Hg (source: MPBPVP)
WS: 8.89E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.05 (exp database)
Log Kaw used: -2.534 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.584
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0150
Biowin2 (Non-Linear Model) : 0.9985
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9331 (weeks )
Biowin4 (Primary Survey Model) : 3.6626 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5360
Biowin6 (MITI Non-Linear Model): 0.6744
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5371
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): 1.55E+003 Pa (11.6 mm Hg)
Log Koa (Koawin est ): 3.584
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.94E-009
Octanol/air (Koa) model: 9.42E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.01E-008
Mackay model : 1.55E-007
Octanol/air (Koa) model: 7.54E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.9368 E-12 cm3/molecule-sec
Half-Life = 5.523 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 66.271 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.13E-007 (Junge-Pankow, Mackay avg)
7.54E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 24.89 L/kg (MCI method)
Log Koc: 1.396 (MCI method)
Koc : 79.08 L/kg (Kow method)
Log Koc: 1.898 (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 v3.00):
Log BCF from regression-based method = 0.360 (BCF = 2.29 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9502 days (HL = 0.1122 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.268 (BCF = 1.855)
Log BAF Arnot-Gobas method (upper trophic) = 0.268 (BAF = 1.855)
log Kow used: 1.05 (expkow database)
Volatilization from Water:
Henry LC: 7.15E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.396 hours
Half-Life from Model Lake : 168 hours (7.002 days)
Removal In Wastewater Treatment:
Total removal: 5.46 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.74 percent
Total to Air: 3.62 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 8.63 133 1000
Water 32.7 360 1000
Soil 58.6 720 1000
Sediment 0.0939 3.24e+003 0
Persistence Time: 353 hr