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CAS Number: 26410-85-5

SMILES : C(#N)CC(=C)CCC=C(C)C

CHEM : 6-Octenenitrile, 7-methyl-3-methylene-

MOL FOR: C10 H15 N1

MOL WT : 149.24

------------------------------ 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) = 3.54

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

Boiling Pt (deg C): 237.81 (Adapted Stein & Brown method)

Melting Pt (deg C): -7.64 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.052 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 6.93 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 39.05

log Kow used: 3.54 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 253.02 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 : 2.69E-004 atm-m3/mole (2.73E+001 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: 2.615E-004 atm-m3/mole (2.650E+001 Pa-m3/mole)

VP: 0.052 mm Hg (source: MPBPVP)

WS: 39 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.54 (KowWin est)

Log Kaw used: -1.959 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.499

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9835

Biowin2 (Non-Linear Model) : 0.9961

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7870 (weeks )

Biowin4 (Primary Survey Model) : 3.5672 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5074

Biowin6 (MITI Non-Linear Model): 0.4661

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5343

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): 6.61 Pa (0.0496 mm Hg)

Log Koa (Koawin est ): 5.499

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

Mackay model : 4.54E-007

Octanol/air (Koa) model: 7.74E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.64E-005

Mackay model : 3.63E-005

Octanol/air (Koa) model: 6.2E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 115.3471 E-12 cm3/molecule-sec

Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.113 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec

Half-Life = 0.026 Days (at 7E11 mol/cm3)

Half-Life = 37.336 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

2.63E-005 (Junge-Pankow, Mackay avg)

6.2E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 420.8 L/kg (MCI method)

Log Koc: 2.624 (MCI method)

Koc : 1885 L/kg (Kow method)

Log Koc: 3.275 (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 = 2.006 (BCF = 101.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1831 days (HL = 1.524 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.370 (BCF = 234.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.370 (BAF = 234.6)

log Kow used: 3.54 (estimated)

Volatilization from Water:

Henry LC: 0.000269 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.906 hours

Half-Life from Model Lake : 145 hours (6.043 days)

Removal In Wastewater Treatment:

Total removal: 23.01 percent

Total biodegradation: 0.18 percent

Total sludge adsorption: 13.08 percent

Total to Air: 9.76 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0852 0.486 1000

Water 20.8 360 1000

Soil 78.7 720 1000

Sediment 0.356 3.24e+003 0

Persistence Time: 386 hr

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