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CAS Num: 029127-83-1
SMILES : C(#N)C=CCCCCCC
CHEM : 2-Nonenenitrile
MOL FOR: C9 H15 N1
MOL WT : 137.23
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 230.87 (Adapted Stein & Brown method)
Melting Pt (deg C): -0.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0747 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 9.96 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 110
log Kow used: 3.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 286.71 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Nitriles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.89E-004 atm-m3/mole (9.01E+001 Pa-m3/mole)
Group Method: 9.09E-004 atm-m3/mole (9.21E+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: 1.226E-004 atm-m3/mole (1.242E+001 Pa-m3/mole)
VP: 0.0747 mm Hg (source: MPBPVP)
WS: 110 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.08 (KowWin est)
Log Kaw used: -1.440 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.520
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0976
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1119 (weeks )
Biowin4 (Primary Survey Model) : 3.8536 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6354
Biowin6 (MITI Non-Linear Model): 0.7354
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4217
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): 9.41 Pa (0.0706 mm Hg)
Log Koa (Koawin est ): 4.520
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.19E-007
Octanol/air (Koa) model: 8.13E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.15E-005
Mackay model : 2.55E-005
Octanol/air (Koa) model: 6.5E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.7281 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 16.9441 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 8.161 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 7.575 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.028438 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.056875 E-17 cm3/molecule-sec [Trans-]
Half-Life = 40.299 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 20.149 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
1.85E-005 (Junge-Pankow, Mackay avg)
6.5E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 311.8 L/kg (MCI method)
Log Koc: 2.494 (MCI method)
Koc : 1049 L/kg (Kow method)
Log Koc: 3.021 (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 = 1.697 (BCF = 49.81 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1911 days (HL = 0.644 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.933 (BCF = 85.7)
Log BAF Arnot-Gobas method (upper trophic) = 1.933 (BAF = 85.7)
log Kow used: 3.08 (estimated)
Volatilization from Water:
Henry LC: 0.000909 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.95 hours
Half-Life from Model Lake : 119.5 hours (4.979 days)
Removal In Wastewater Treatment:
Total removal: 31.74 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 5.38 percent
Total to Air: 26.26 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.54 16.1 1000
Water 22.7 360 1000
Soil 73.5 720 1000
Sediment 0.305 3.24e+003 0
Persistence Time: 307 hr