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CAS Num: 051566-62-2

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

CHEM : 6-Octenenitrile, 3,7-dimethyl-

MOL FOR: C10 H17 N1

MOL WT : 151.25

------------------------------ 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) = 3.55

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

Boiling Pt (deg C): 233.15 (Adapted Stein & Brown method)

Melting Pt (deg C): -8.64 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0663 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 8.84 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 37.76

log Kow used: 3.55 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 252.74 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.06E-004 atm-m3/mole (3.10E+001 Pa-m3/mole)

Group Method: 1.17E-004 atm-m3/mole (1.19E+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: 3.494E-004 atm-m3/mole (3.541E+001 Pa-m3/mole)

VP: 0.0663 mm Hg (source: MPBPVP)

WS: 37.8 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.55 (KowWin est)

Log Kaw used: -1.903 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.453

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9825

Biowin2 (Non-Linear Model) : 0.9959

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7825 (weeks )

Biowin4 (Primary Survey Model) : 3.5643 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4388

Biowin6 (MITI Non-Linear Model): 0.4179

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4360

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 8.37 Pa (0.0628 mm Hg)

Log Koa (Koawin est ): 5.453

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

Mackay model : 3.58E-007

Octanol/air (Koa) model: 6.97E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.29E-005

Mackay model : 2.87E-005

Octanol/air (Koa) model: 5.57E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 90.4058 E-12 cm3/molecule-sec

Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.420 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

2.08E-005 (Junge-Pankow, Mackay avg)

5.57E-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 : 1909 L/kg (Kow method)

Log Koc: 3.281 (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 = 2.010 (BCF = 102.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0362 days (HL = 1.087 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.314 (BCF = 206.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.314 (BAF = 206.1)

log Kow used: 3.55 (estimated)

Volatilization from Water:

Henry LC: 0.000117 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 7.409 hours

Half-Life from Model Lake : 184 hours (7.665 days)

Removal In Wastewater Treatment:

Total removal: 18.71 percent

Total biodegradation: 0.19 percent

Total sludge adsorption: 13.67 percent

Total to Air: 4.86 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0763 0.522 1000

Water 22 360 1000

Soil 77.5 720 1000

Sediment 0.376 3.24e+003 0

Persistence Time: 415 hr

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