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CAS Number: 25394-57-4

SMILES : O=C(C=CCCC=CC=CC)NCC(C)C

CHEM : (2E,6Z,8E)-N-(2-methylpropyl)deca-2,6,8-trienamide

MOL FOR: C14 H23 N1 O1

MOL WT : 221.35

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 3.99

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

Boiling Pt (deg C): 364.76 (Adapted Stein & Brown method)

Melting Pt (deg C): 118.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.91E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000921 (Modified Grain method)

Subcooled liquid VP: 5.88E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00784 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 13.32

log Kow used: 3.99 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 157.17 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Acrylamides

Amides

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

Bond Method : 1.64E-007 atm-m3/mole (1.66E-002 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: 1.511E-007 atm-m3/mole (1.531E-002 Pa-m3/mole)

VP: 6.91E-006 mm Hg (source: MPBPVP)

WS: 13.3 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.99 (KowWin est)

Log Kaw used: -5.174 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.164

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9607

Biowin2 (Non-Linear Model) : 0.9879

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9542 (weeks )

Biowin4 (Primary Survey Model) : 4.0029 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3162

Biowin6 (MITI Non-Linear Model): 0.1736

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8173

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): 0.00784 Pa (5.88E-005 mm Hg)

Log Koa (Koawin est ): 9.164

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

Mackay model : 0.000383

Octanol/air (Koa) model: 0.000358

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0136

Mackay model : 0.0297

Octanol/air (Koa) model: 0.0278

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 177.1046 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 179.7646 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.725 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.714 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 32.568748 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 33.137501 E-17 cm3/molecule-sec [Trans-]

Half-Life = 0.844 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 0.830 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.0217 (Junge-Pankow, Mackay avg)

0.0278 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2262 L/kg (MCI method)

Log Koc: 3.355 (MCI method)

Koc : 1278 L/kg (Kow method)

Log Koc: 3.107 (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 v3.00):

Log BCF from regression-based method = 2.298 (BCF = 198.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2305 days (HL = 0.5881 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.301 (BCF = 200.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.302 (BAF = 200.3)

log Kow used: 3.99 (estimated)

Volatilization from Water:

Henry LC: 1.64E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5313 hours (221.4 days)

Half-Life from Model Lake : 5.808E+004 hours (2420 days)

Removal In Wastewater Treatment:

Total removal: 29.61 percent

Total biodegradation: 0.32 percent

Total sludge adsorption: 29.29 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0535 0.534 1000

Water 24.2 360 1000

Soil 74 720 1000

Sediment 1.77 3.24e+003 0

Persistence Time: 471 hr

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