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CAS Number: 112-84-5
SMILES : O=C(N)CCCCCCCCCCCC=CCCCCCCCC
CHEM : 13-Docosenamide, (Z)-
MOL FOR: C22 H43 N1 O1
MOL WT : 337.59
------------------------------ 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) = 8.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 461.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 183.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.28E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.1E-005 (Modified Grain method)
MP (exp database): 77.5 deg C
Subcooled liquid VP: 2.61E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.48E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0004516
log Kow used: 8.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00060783 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.84E-006 atm-m3/mole (2.88E-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: 8.144E-005 atm-m3/mole (8.252E+000 Pa-m3/mole)
VP: 8.28E-008 mm Hg (source: MPBPVP)
WS: 0.000452 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.44 (KowWin est)
Log Kaw used: -3.935 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.375
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9054
Biowin2 (Non-Linear Model) : 0.9399
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6973 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8352 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7367
Biowin6 (MITI Non-Linear Model): 0.8135
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1917
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): 3.48E-005 Pa (2.61E-007 mm Hg)
Log Koa (Koawin est ): 12.375
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0862
Octanol/air (Koa) model: 0.582
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.757
Mackay model : 0.873
Octanol/air (Koa) model: 0.979
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 85.7254 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 93.3254 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.497 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.375 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):
0.815 (Junge-Pankow, Mackay avg)
0.979 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.103E+005 L/kg (MCI method)
Log Koc: 5.708 (MCI method)
Koc : 3.888E+005 L/kg (Kow method)
Log Koc: 5.590 (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 = 2.819 (BCF = 659.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5098 days (HL = 3.234 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.368 (BCF = 23.36)
Log BAF Arnot-Gobas method (upper trophic) = 2.630 (BAF = 426.1)
log Kow used: 8.44 (estimated)
Volatilization from Water:
Henry LC: 2.84E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 380.7 hours (15.86 days)
Half-Life from Model Lake : 4307 hours (179.4 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.042 1.24 1000
Water 12.3 900 1000
Soil 63.6 1.8e+003 1000
Sediment 24.1 8.1e+003 0
Persistence Time: 1.38e+003 hr