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CAS Number: 629-79-8


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

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