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CAS Num: 053153-67-6

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

CHEM : 2-Nonenenitrile, 2,3-dimethyl-

MOL FOR: C11 H19 N1

MOL WT : 165.28

------------------------------ 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) = 4.17

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

Boiling Pt (deg C): 256.75 (Adapted Stein & Brown method)

Melting Pt (deg C): 4.41 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.019 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.53 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 9.622

log Kow used: 4.17 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 78.646 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 : 2.18E-003 atm-m3/mole (2.21E+002 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: 4.294E-004 atm-m3/mole (4.351E+001 Pa-m3/mole)

VP: 0.019 mm Hg (source: MPBPVP)

WS: 9.62 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.17 (KowWin est)

Log Kaw used: -1.050 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.220

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0843

Biowin2 (Non-Linear Model) : 0.9992

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0499 (weeks )

Biowin4 (Primary Survey Model) : 3.8131 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5404

Biowin6 (MITI Non-Linear Model): 0.5483

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4096

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): 2.51 Pa (0.0188 mm Hg)

Log Koa (Koawin est ): 5.220

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

Mackay model : 1.2E-006

Octanol/air (Koa) model: 4.07E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.32E-005

Mackay model : 9.57E-005

Octanol/air (Koa) model: 3.26E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 24.5761 E-12 cm3/molecule-sec

Half-Life = 0.435 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.223 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.402969 E-17 cm3/molecule-sec

Half-Life = 0.477 Days (at 7E11 mol/cm3)

Half-Life = 11.446 Hrs

Fraction sorbed to airborne particulates (phi):

6.95E-005 (Junge-Pankow, Mackay avg)

3.26E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 819 L/kg (MCI method)

Log Koc: 2.913 (MCI method)

Koc : 4206 L/kg (Kow method)

Log Koc: 3.624 (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 = 2.420 (BCF = 262.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3659 days (HL = 2.322 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.776 (BCF = 596.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.777 (BAF = 599.1)

log Kow used: 4.17 (estimated)

Volatilization from Water:

Henry LC: 0.00218 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.657 hours

Half-Life from Model Lake : 125.9 hours (5.245 days)

Removal In Wastewater Treatment:

Total removal: 62.84 percent

Total biodegradation: 0.26 percent

Total sludge adsorption: 31.65 percent

Total to Air: 30.92 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.4 5.46 1000

Water 21.3 360 1000

Soil 76.7 720 1000

Sediment 0.633 3.24e+003 0

Persistence Time: 306 hr

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