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CAS Number: 10094-45-8
SMILES : O=C(NCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCC=CCCCCCCCC
CHEM : 13-Docosenamide, N-octadecyl-, (Z)-
MOL FOR: C40 H79 N1 O1
MOL WT : 590.08
------------------------------ 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) = 17.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 666.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 290.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.5E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 1.99E-013 (Modified Grain method)
Subcooled liquid VP: 1.32E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.76E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.4e-013
log Kow used: 17.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.9008e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.71E-004 atm-m3/mole (7.82E+001 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: 3.425E-003 atm-m3/mole (3.471E+002 Pa-m3/mole)
VP: 1.5E-015 mm Hg (source: MPBPVP)
WS: 3.4E-013 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 17.26 (KowWin est)
Log Kaw used: -1.501 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.761
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8936
Biowin2 (Non-Linear Model) : 0.7327
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4376 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7400 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8260
Biowin6 (MITI Non-Linear Model): 0.8183
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2362
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.76E-010 Pa (1.32E-012 mm Hg)
Log Koa (Koawin est ): 18.761
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.7E+004
Octanol/air (Koa) model: 1.42E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 116.4474 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 124.0474 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.102 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.035 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1E+010 L/kg (MCI method)
Log Koc: 10.207 (MCI method)
Koc : 2.796E+010 L/kg (Kow method)
Log Koc: 10.447 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.2618 days (HL = 1827 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.040 (BAF = 0.9113)
log Kow used: 17.26 (estimated)
Volatilization from Water:
Henry LC: 0.000771 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.323 hours
Half-Life from Model Lake : 250.9 hours (10.45 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0449 1.08 1000
Water 17.4 900 1000
Soil 82.6 1.8e+003 1000
Sediment 0.00114 8.1e+003 0
Persistence Time: 1.09e+003 hr