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CAS Num: 000629-40-3


CHEM : Octanedinitrile

MOL FOR: C8 H12 N2

MOL WT : 136.20

------------------------------ 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) = 1.33

Log Kow (Exper. database match) = 0.59

Exper. Ref: TANII,H & HASHIMOTO,K (1985)

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

Boiling Pt (deg C): 277.48 (Adapted Stein & Brown method)

Melting Pt (deg C): 42.55 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00612 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 0.816 (Mean VP of Antoine & Grain methods)

MP (exp database): -3.5 deg C

BP (exp database): 185 @ 15 mm Hg deg C

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

Water Solubility at 25 deg C (mg/L): 1.478e+004

log Kow used: 0.59 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5942.6 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Nitriles, Polyaliphatic

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

Bond Method : 5.23E-008 atm-m3/mole (5.30E-003 Pa-m3/mole)

Group Method: 1.34E-008 atm-m3/mole (1.36E-003 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: 7.421E-008 atm-m3/mole (7.519E-003 Pa-m3/mole)

VP: 0.00612 mm Hg (source: MPBPVP)

WS: 1.48E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.59 (exp database)

Log Kaw used: -5.670 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.260

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2967

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7334 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5208 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7468

Biowin6 (MITI Non-Linear Model): 0.8374

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9920

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): 0.853 Pa (0.0064 mm Hg)

Log Koa (Koawin est ): 6.260

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

Mackay model : 3.52E-006

Octanol/air (Koa) model: 4.47E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000127

Mackay model : 0.000281

Octanol/air (Koa) model: 3.57E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 3.5384 E-12 cm3/molecule-sec

Half-Life = 3.023 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 36.274 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000204 (Junge-Pankow, Mackay avg)

3.57E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 67.02 L/kg (MCI method)

Log Koc: 1.826 (MCI method)

Koc : 108.6 L/kg (Kow method)

Log Koc: 2.036 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2514 days (HL = 0.05605 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.071 (BCF = 1.177)

Log BAF Arnot-Gobas method (upper trophic) = 0.071 (BAF = 1.177)

log Kow used: 0.59 (expkow database)

Volatilization from Water:

Henry LC: 1.34E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 5.099E+004 hours (2125 days)

Half-Life from Model Lake : 5.564E+005 hours (2.318E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.86 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.113 72.6 1000

Water 20 900 1000

Soil 79.8 1.8e+003 1000

Sediment 0.102 8.1e+003 0

Persistence Time: 1.46e+003 hr

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