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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

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