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CAS Num: 000629-40-3
SMILES : C(#N)CCCCCCC(#N)
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