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CAS Number: 109-28-4

SMILES : O=C(NCCCN(C)C)CCCCCCCC=CCCCCCCCC

CHEM : 9-Octadecenamide, N- 3-(dimethylamino)propyl -, (Z)-

MOL FOR: C23 H46 N2 O1

MOL WT : 366.64

------------------------------ 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) = 7.13

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 480.32 (Adapted Stein & Brown method)

Melting Pt (deg C): 196.82 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.34E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 1.78E-007 (Modified Grain method)

Subcooled liquid VP: 8.6E-008 mm Hg (25 deg C, Mod-Grain method)

: 1.15E-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): 0.003964

log Kow used: 7.13 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.070553 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aliphatic Amines

Amides

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.76E-009 atm-m3/mole (1.78E-004 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: 1.631E-007 atm-m3/mole (1.652E-002 Pa-m3/mole)

VP: 1.34E-009 mm Hg (source: MPBPVP)

WS: 0.00396 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 7.13 (KowWin est)

Log Kaw used: -7.143 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.273

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6863

Biowin2 (Non-Linear Model) : 0.5286

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3783 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5053 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5169

Biowin6 (MITI Non-Linear Model): 0.3553

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.0683

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): 1.15E-005 Pa (8.6E-008 mm Hg)

Log Koa (Koawin est ): 14.273

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.262

Octanol/air (Koa) model: 46

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.904

Mackay model : 0.954

Octanol/air (Koa) model: 1

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 168.9100 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 176.5100 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.760 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.727 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):

0.929 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.103E+005 L/kg (MCI method)

Log Koc: 5.323 (MCI method)

Koc : 5.998E+004 L/kg (Kow method)

Log Koc: 4.778 (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 = 3.461 (BCF = 2894 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2843 days (HL = 0.5197 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.757 (BCF = 57.15)

Log BAF Arnot-Gobas method (upper trophic) = 1.817 (BAF = 65.6)

log Kow used: 7.13 (estimated)

Volatilization from Water:

Henry LC: 1.76E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.37E+005 hours (2.654E+004 days)

Half-Life from Model Lake : 6.949E+006 hours (2.895E+005 days)

Removal In Wastewater Treatment:

Total removal: 93.89 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.12 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 0.0183 0.884 1000

Water 6.99 900 1000

Soil 48.9 1.8e+003 1000

Sediment 44.1 8.1e+003 0

Persistence Time: 1.99e+003 hr

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