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CAS Num: 067019-89-0

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

CHEM : 2,6-Nonadienenitrile

MOL FOR: C9 H13 N1

MOL WT : 135.21

------------------------------ 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) = 2.86

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

Boiling Pt (deg C): 236.51 (Adapted Stein & Brown method)

Melting Pt (deg C): -1.35 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0556 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 7.42 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 171.1

log Kow used: 2.86 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 624.95 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 : 7.82E-004 atm-m3/mole (7.92E+001 Pa-m3/mole)

Group Method: 2.39E-004 atm-m3/mole (2.42E+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: 5.781E-005 atm-m3/mole (5.858E+000 Pa-m3/mole)

VP: 0.0556 mm Hg (source: MPBPVP)

WS: 171 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.86 (KowWin est)

Log Kaw used: -1.495 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.355

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0986

Biowin2 (Non-Linear Model) : 0.9995

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1163 (weeks )

Biowin4 (Primary Survey Model) : 3.8565 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5550

Biowin6 (MITI Non-Linear Model): 0.5691

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2227

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): 7.07 Pa (0.053 mm Hg)

Log Koa (Koawin est ): 4.355

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

Mackay model : 4.25E-007

Octanol/air (Koa) model: 5.56E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.53E-005

Mackay model : 3.4E-005

Octanol/air (Koa) model: 4.45E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 68.8229 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 77.6389 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.865 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.653 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.028438 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.056875 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.111 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.371 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

2.46E-005 (Junge-Pankow, Mackay avg)

4.45E-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 : 792.9 L/kg (Kow method)

Log Koc: 2.899 (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 = 1.555 (BCF = 35.93 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1027 days (HL = 0.7894 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.796 (BCF = 62.47)

Log BAF Arnot-Gobas method (upper trophic) = 1.796 (BAF = 62.47)

log Kow used: 2.86 (estimated)

Volatilization from Water:

Henry LC: 0.000239 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.035 hours

Half-Life from Model Lake : 141.5 hours (5.897 days)

Removal In Wastewater Treatment:

Total removal: 14.26 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.27 percent

Total to Air: 9.88 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.238 1.35 1000

Water 21.7 360 1000

Soil 77.8 720 1000

Sediment 0.291 3.24e+003 0

Persistence Time: 380 hr

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