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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