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CAS Num: 000124-12-9
SMILES : C(#N)CCCCCCC
CHEM : Octanenitrile
MOL FOR: C8 H15 N1
MOL WT : 125.22
------------------------------ 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) = 2.80
Log Kow (Exper. database match) = 2.75
Exper. Ref: TANII,H & HASHIMOTO,K (1984)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 205.95 (Adapted Stein & Brown method)
Melting Pt (deg C): -10.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.278 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 37.1 (Mean VP of Antoine & Grain methods)
MP (exp database): -45.6 deg C
BP (exp database): 205.2 deg C
VP (exp database): 3.90E-01 mm Hg (5.20E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 233.7
log Kow used: 2.75 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 407.23 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.67E-004 atm-m3/mole (1.69E+001 Pa-m3/mole)
Group Method: 2.13E-004 atm-m3/mole (2.16E+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: 1.960E-004 atm-m3/mole (1.986E+001 Pa-m3/mole)
VP: 0.278 mm Hg (source: MPBPVP)
WS: 234 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.75 (exp database)
Log Kaw used: -2.166 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.916
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1034
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1384 (weeks )
Biowin4 (Primary Survey Model) : 3.8710 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7082
Biowin6 (MITI Non-Linear Model): 0.8508
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5947
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): 52 Pa (0.39 mm Hg)
Log Koa (Koawin est ): 4.916
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.77E-008
Octanol/air (Koa) model: 2.02E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.08E-006
Mackay model : 4.62E-006
Octanol/air (Koa) model: 1.62E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.9114 E-12 cm3/molecule-sec
Half-Life = 1.809 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.713 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.35E-006 (Junge-Pankow, Mackay avg)
1.62E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 171.1 L/kg (MCI method)
Log Koc: 2.233 (MCI method)
Koc : 689.2 L/kg (Kow method)
Log Koc: 2.838 (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 = 1.481 (BCF = 30.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4344 days (HL = 0.3678 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.627 (BCF = 42.32)
Log BAF Arnot-Gobas method (upper trophic) = 1.627 (BAF = 42.32)
log Kow used: 2.75 (expkow database)
Volatilization from Water:
Henry LC: 0.000213 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.218 hours
Half-Life from Model Lake : 139.8 hours (5.827 days)
Removal In Wastewater Treatment:
Total removal: 12.87 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.71 percent
Total to Air: 9.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.94 43.4 1000
Water 22.9 360 1000
Soil 72 720 1000
Sediment 0.194 3.24e+003 0
Persistence Time: 378 hr