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CAS Number: 629-79-8
SMILES : C(#N)CCCCCCCCCCCCCCC
CHEM : Hexadecanenitrile
MOL FOR: C16 H31 N1
MOL WT : 237.43
------------------------------ 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) = 6.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 334.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 71.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000294 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0392 (Modified Grain method)
MP (exp database): 31 deg C
BP (exp database): 333 deg C
Subcooled liquid VP: 0.000333 mm Hg (25 deg C, Mod-Grain method)
: 0.0443 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.02696
log Kow used: 6.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.039045 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.61E-003 atm-m3/mole (1.63E+002 Pa-m3/mole)
Group Method: 3.38E-003 atm-m3/mole (3.42E+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: 3.407E-003 atm-m3/mole (3.452E+002 Pa-m3/mole)
VP: 0.000294 mm Hg (source: MPBPVP)
WS: 0.027 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.73 (KowWin est)
Log Kaw used: -1.182 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.912
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0499
Biowin2 (Non-Linear Model) : 0.9978
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8904 (weeks )
Biowin4 (Primary Survey Model) : 3.7091 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7697
Biowin6 (MITI Non-Linear Model): 0.8741
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8026
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): 0.0444 Pa (0.000333 mm Hg)
Log Koa (Koawin est ): 7.912
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.76E-005
Octanol/air (Koa) model: 2E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00243
Mackay model : 0.00538
Octanol/air (Koa) model: 0.0016
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.2158 E-12 cm3/molecule-sec
Half-Life = 0.621 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.455 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00391 (Junge-Pankow, Mackay avg)
0.0016 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.082E+004 L/kg (MCI method)
Log Koc: 4.318 (MCI method)
Koc : 1.096E+005 L/kg (Kow method)
Log Koc: 5.040 (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 = 2.733 (BCF = 540.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6945 days (HL = 4.949 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.967 (BCF = 926.3)
Log BAF Arnot-Gobas method (upper trophic) = 3.767 (BAF = 5846)
log Kow used: 6.73 (estimated)
Volatilization from Water:
Henry LC: 0.00338 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.839 hours
Half-Life from Model Lake : 149.3 hours (6.219 days)
Removal In Wastewater Treatment:
Total removal: 93.76 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.51 percent
Total to Air: 0.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.84 14.9 1000
Water 15.4 360 1000
Soil 75.3 720 1000
Sediment 7.4 3.24e+003 0
Persistence Time: 447 hr