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CAS Number: 5146-66-7

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

CHEM : 2,6-Octadienenitrile, 3,7-dimethyl-

MOL FOR: C10 H15 N1

MOL WT : 149.24

------------------------------ 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) = 3.47

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

Boiling Pt (deg C): 244.67 (Adapted Stein & Brown method)

Melting Pt (deg C): -7.29 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0362 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 4.82 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 45.57

log Kow used: 3.47 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 540.99 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 : 1.45E-003 atm-m3/mole (1.47E+002 Pa-m3/mole)

Group Method: 3.08E-004 atm-m3/mole (3.12E+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: 1.560E-004 atm-m3/mole (1.581E+001 Pa-m3/mole)

VP: 0.0362 mm Hg (source: MPBPVP)

WS: 45.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.47 (KowWin est)

Log Kaw used: -1.227 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.697

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) : 0.4523

Biowin6 (MITI Non-Linear Model): 0.3602

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5023

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): 4.67 Pa (0.035 mm Hg)

Log Koa (Koawin est ): 4.697

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

Mackay model : 6.43E-007

Octanol/air (Koa) model: 1.22E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.32E-005

Mackay model : 5.14E-005

Octanol/air (Koa) model: 9.77E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 103.5096 E-12 cm3/molecule-sec

Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.240 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.369686 E-17 cm3/molecule-sec

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

Half-Life = 38.050 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

3.73E-005 (Junge-Pankow, Mackay avg)

9.77E-007 (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 : 1724 L/kg (Kow method)

Log Koc: 3.237 (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 = 1.954 (BCF = 89.88 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2810 days (HL = 1.91 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.349 (BCF = 223.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.349 (BAF = 223.3)

log Kow used: 3.47 (estimated)

Volatilization from Water:

Henry LC: 0.000308 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.569 hours

Half-Life from Model Lake : 141.4 hours (5.89 days)

Removal In Wastewater Treatment:

Total removal: 22.72 percent

Total biodegradation: 0.16 percent

Total sludge adsorption: 11.48 percent

Total to Air: 11.08 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0914 0.505 1000

Water 20.7 360 1000

Soil 78.8 720 1000

Sediment 0.354 3.24e+003 0

Persistence Time: 380 hr

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