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CAS Number: 68171-52-8
SMILES : O=C(NCCO)CCCCCCCC=CCC=CCCCCC
CHEM : 9,12-Octadecadienamide, N-(2-hydroxyethyl)-, (Z,Z)-
MOL FOR: C20 H37 N1 O2
MOL WT : 323.52
------------------------------ 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) = 5.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 481.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 195.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.13E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.5E-009 (Modified Grain method)
Subcooled liquid VP: 6.95E-010 mm Hg (25 deg C, Mod-Grain method)
: 9.26E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.108
log Kow used: 5.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.90261 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.58E-011 atm-m3/mole (8.70E-006 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: 4.454E-011 atm-m3/mole (4.513E-006 Pa-m3/mole)
VP: 1.13E-011 mm Hg (source: MPBPVP)
WS: 0.108 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.76 (KowWin est)
Log Kaw used: -8.455 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.215
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0708
Biowin2 (Non-Linear Model) : 0.9832
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8883 (weeks )
Biowin4 (Primary Survey Model) : 3.9849 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7544
Biowin6 (MITI Non-Linear Model): 0.7725
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0734
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): 9.27E-008 Pa (6.95E-010 mm Hg)
Log Koa (Koawin est ): 14.215
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 32.4
Octanol/air (Koa) model: 40.3
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 145.5391 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 160.7391 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.882 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.799 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8636 L/kg (MCI method)
Log Koc: 3.936 (MCI method)
Koc : 4722 L/kg (Kow method)
Log Koc: 3.674 (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 = 2.092 (BCF = 123.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2406 days (HL = 0.5746 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.337 (BCF = 217.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.342 (BAF = 219.6)
log Kow used: 5.76 (estimated)
Volatilization from Water:
Henry LC: 8.58E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.227E+007 hours (5.114E+005 days)
Half-Life from Model Lake : 1.339E+008 hours (5.579E+006 days)
Removal In Wastewater Treatment:
Total removal: 90.80 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.04 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 0.0603 0.661 1000
Water 22.5 360 1000
Soil 71.8 720 1000
Sediment 5.66 3.24e+003 0
Persistence Time: 500 hr