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CAS Number: 54794-70-6
SMILES : CCCCCCCCCCCCCC=CC=CC(=O)NCC(C)C
CHEM : (2E,4E)-N-(2-methylpropyl)octadeca-2,4-dienamide
MOL FOR: C22 H41 N1 O1
MOL WT : 335.58
------------------------------ 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) = 8.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 454.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 171.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.18E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.58E-006 (Modified Grain method)
Subcooled liquid VP: 3.91E-007 mm Hg (25 deg C, Mod-Grain method)
: 5.21E-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): 0.0008605
log Kow used: 8.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0054463 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylamides
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.80E-006 atm-m3/mole (1.82E-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: 6.055E-006 atm-m3/mole (6.135E-001 Pa-m3/mole)
VP: 1.18E-008 mm Hg (source: MPBPVP)
WS: 0.000861 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.13 (KowWin est)
Log Kaw used: -4.133 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.263
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9064
Biowin2 (Non-Linear Model) : 0.9415
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7017 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8381 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4581
Biowin6 (MITI Non-Linear Model): 0.3497
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4103
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): 5.21E-005 Pa (3.91E-007 mm Hg)
Log Koa (Koawin est ): 12.263
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0575
Octanol/air (Koa) model: 0.45
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.675
Mackay model : 0.822
Octanol/air (Koa) model: 0.973
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 79.2263 E-12 cm3/molecule-sec
Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.620 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec
Half-Life = 0.218 Days (at 7E11 mol/cm3)
Half-Life = 5.224 Hrs
Fraction sorbed to airborne particulates (phi):
0.748 (Junge-Pankow, Mackay avg)
0.973 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.753E+005 L/kg (MCI method)
Log Koc: 5.440 (MCI method)
Koc : 2.492E+005 L/kg (Kow method)
Log Koc: 5.396 (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 = 2.973 (BCF = 940.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7943 days (HL = 6.227 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.939 (BCF = 86.9)
Log BAF Arnot-Gobas method (upper trophic) = 3.662 (BAF = 4587)
log Kow used: 8.13 (estimated)
Volatilization from Water:
Henry LC: 1.8E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 597.7 hours (24.91 days)
Half-Life from Model Lake : 6674 hours (278.1 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 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 0.0619 2 1000
Water 11.9 900 1000
Soil 64.1 1.8e+003 1000
Sediment 24 8.1e+003 0
Persistence Time: 1.42e+003 hr