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CAS Number: 134849-13-1


CHEM : 2,12-Tridecadienenitrile

MOL FOR: C13 H21 N1

MOL WT : 191.32

------------------------------ 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) = 4.91

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

Boiling Pt (deg C): 296.35 (Adapted Stein & Brown method)

Melting Pt (deg C): 30.79 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0021 (Modified Grain method)

VP (Pa, 25 deg C) : 0.28 (Modified Grain method)

Subcooled liquid VP: 0.00237 mm Hg (25 deg C, Mod-Grain method)

: 0.316 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.702

log Kow used: 4.91 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.941 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 : 2.06E-003 atm-m3/mole (2.08E+002 Pa-m3/mole)

Group Method: 1.14E-003 atm-m3/mole (1.16E+002 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: 3.106E-004 atm-m3/mole (3.147E+001 Pa-m3/mole)

VP: 0.0021 mm Hg (source: MPBPVP)

WS: 1.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.91 (KowWin est)

Log Kaw used: -1.075 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.985

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9635

Biowin2 (Non-Linear Model) : 0.9929

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6940 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5065 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6409

Biowin6 (MITI Non-Linear Model): 0.6932

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6764

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): 0.316 Pa (0.00237 mm Hg)

Log Koa (Koawin est ): 5.985

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

Mackay model : 9.49E-006

Octanol/air (Koa) model: 2.37E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000343

Mackay model : 0.000759

Octanol/air (Koa) model: 1.9E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 46.0999 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 47.3159 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.784 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.713 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.228438 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 1.256875 E-17 cm3/molecule-sec [Trans-]

Half-Life = 22.389 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 21.883 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.000551 (Junge-Pankow, Mackay avg)

1.9E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3439 L/kg (MCI method)

Log Koc: 3.536 (MCI method)

Koc : 1.079E+004 L/kg (Kow method)

Log Koc: 4.033 (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 = 1.529 (BCF = 33.82 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3219 days (HL = 2.098 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.892 (BCF = 779.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.900 (BAF = 794)

log Kow used: 4.91 (estimated)

Volatilization from Water:

Henry LC: 0.00114 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.122 hours

Half-Life from Model Lake : 139.1 hours (5.797 days)

Removal In Wastewater Treatment:

Total removal: 78.43 percent

Total biodegradation: 0.58 percent

Total sludge adsorption: 69.68 percent

Total to Air: 8.16 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.391 4.46 1000

Water 10.2 900 1000

Soil 87.4 1.8e+003 1000

Sediment 2.01 8.1e+003 0

Persistence Time: 858 hr

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