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CAS Number: 112-96-9

SMILES : O=C=NCCCCCCCCCCCCCCCCCC

CHEM : Octadecane, 1-isocyanato-

MOL FOR: C19 H37 N1 O1

MOL WT : 295.51

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 9.14

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 355.71 (Adapted Stein & Brown method)

Melting Pt (deg C): 109.86 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00195 (Modified Grain method)

VP (Pa, 25 deg C) : 0.26 (Modified Grain method)

MP (exp database): 20 deg C

BP (exp database): 300 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.000206

log Kow used: 9.14 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.00018587 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.14E-001 atm-m3/mole (1.16E+004 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 3.681E+000 atm-m3/mole (3.729E+005 Pa-m3/mole)

VP: 0.00195 mm Hg (source: MPBPVP)

WS: 0.000206 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 9.14 (KowWin est)

Log Kaw used: 0.668 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.472

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7153

Biowin2 (Non-Linear Model) : 0.6584

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8445 (weeks )

Biowin4 (Primary Survey Model) : 3.6905 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6735

Biowin6 (MITI Non-Linear Model): 0.7884

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8806

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): 0.26 Pa (0.00195 mm Hg)

Log Koa (Koawin est ): 8.472

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.15E-005

Octanol/air (Koa) model: 7.28E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000417

Mackay model : 0.000922

Octanol/air (Koa) model: 0.00579

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 23.6606 E-12 cm3/molecule-sec

Half-Life = 0.452 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.425 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000669 (Junge-Pankow, Mackay avg)

0.00579 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.068E+006 L/kg (MCI method)

Log Koc: 6.029 (MCI method)

Koc : 8.555E+007 L/kg (Kow method)

Log Koc: 7.932 (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 = 2.481 (BCF = 302.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.2031 days (HL = 15.96 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.365 (BCF = 23.16)

Log BAF Arnot-Gobas method (upper trophic) = 3.841 (BAF = 6938)

log Kow used: 9.14 (estimated)

Volatilization from Water:

Henry LC: 0.114 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.763 hours

Half-Life from Model Lake : 163.4 hours (6.807 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.20 percent

Total to Air: 0.06 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.927 10.9 1000

Water 21.7 360 1000

Soil 67.8 720 1000

Sediment 9.56 3.24e+003 0

Persistence Time: 501 hr

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