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CAS Number: 638-65-3
SMILES : C(#N)CCCCCCCCCCCCCCCCC
CHEM : Octadecanenitrile
MOL FOR: C18 H35 N1
MOL WT : 265.49
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 7.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 357.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 89.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.9E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00653 (Modified Grain method)
MP (exp database): 41 deg C
BP (exp database): 362 deg C
Subcooled liquid VP: 6.84E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00912 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.00273
log Kow used: 7.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0036816 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.84E-003 atm-m3/mole (2.88E+002 Pa-m3/mole)
Group Method: 6.74E-003 atm-m3/mole (6.83E+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: 6.270E-003 atm-m3/mole (6.353E+002 Pa-m3/mole)
VP: 4.9E-005 mm Hg (source: MPBPVP)
WS: 0.00273 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.71 (KowWin est)
Log Kaw used: -0.935 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.645
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0366
Biowin2 (Non-Linear Model) : 0.9968
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8284 (weeks )
Biowin4 (Primary Survey Model) : 3.6686 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7850
Biowin6 (MITI Non-Linear Model): 0.8794
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8546
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): 0.00912 Pa (6.84E-005 mm Hg)
Log Koa (Koawin est ): 8.645
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000329
Octanol/air (Koa) model: 0.000108
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0117
Mackay model : 0.0256
Octanol/air (Koa) model: 0.0086
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.0419 E-12 cm3/molecule-sec
Half-Life = 0.534 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.404 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0187 (Junge-Pankow, Mackay avg)
0.0086 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.914E+004 L/kg (MCI method)
Log Koc: 4.840 (MCI method)
Koc : 3.819E+005 L/kg (Kow method)
Log Koc: 5.582 (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 v3.01):
Log BCF from regression-based method = 3.179 (BCF = 1509 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9728 days (HL = 9.394 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.495 (BCF = 312.8)
Log BAF Arnot-Gobas method (upper trophic) = 4.389 (BAF = 2.448e+004)
log Kow used: 7.71 (estimated)
Volatilization from Water:
Henry LC: 0.00674 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.804 hours
Half-Life from Model Lake : 156.3 hours (6.513 days)
Removal In Wastewater Treatment:
Total removal: 94.01 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.14 percent
Total to Air: 0.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.27 12.8 1000
Water 18.4 360 1000
Soil 70 720 1000
Sediment 10.3 3.24e+003 0
Persistence Time: 487 hr