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CAS Num: 000404-86-4

SMILES : O=C(NCc(ccc(O)c1OC)c1)CCCCC=CC(C)C

CHEM : 6-Nonenamide, N- (4-hydroxy-3-methoxyphenyl)methyl -8-methyl-, (E)-

MOL FOR: C18 H27 N1 O3

MOL WT : 305.42

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

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 4.00

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

Boiling Pt (deg C): 465.44 (Adapted Stein & Brown method)

Melting Pt (deg C): 196.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.32E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 1.76E-006 (Modified Grain method)

MP (exp database): 65 deg C

Subcooled liquid VP: 3.12E-008 mm Hg (25 deg C, Mod-Grain method)

: 4.16E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 4.409

log Kow used: 4.00 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 88.896 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

Amides

Phenol Amines

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

Bond Method : 1.04E-013 atm-m3/mole (1.05E-008 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: 1.203E-009 atm-m3/mole (1.219E-004 Pa-m3/mole)

VP: 1.32E-008 mm Hg (source: MPBPVP)

WS: 4.41 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.00 (KowWin est)

Log Kaw used: -11.371 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.371

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0600

Biowin2 (Non-Linear Model) : 0.9892

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4683 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7293 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3192

Biowin6 (MITI Non-Linear Model): 0.1645

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2143

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): 4.16E-006 Pa (3.12E-008 mm Hg)

Log Koa (Koawin est ): 15.371

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

Mackay model : 0.721

Octanol/air (Koa) model: 577

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.963

Mackay model : 0.983

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 113.6632 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 121.2632 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.129 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.058 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):

0.973 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.174E+004 L/kg (MCI method)

Log Koc: 4.070 (MCI method)

Koc : 2162 L/kg (Kow method)

Log Koc: 3.335 (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 = 2.304 (BCF = 201.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3559 days (HL = 0.04407 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.283 (BCF = 19.2)

Log BAF Arnot-Gobas method (upper trophic) = 1.283 (BAF = 19.2)

log Kow used: 4.00 (estimated)

Volatilization from Water:

Henry LC: 1.04E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9.839E+009 hours (4.099E+008 days)

Half-Life from Model Lake : 1.073E+011 hours (4.472E+009 days)

Removal In Wastewater Treatment:

Total removal: 30.06 percent

Total biodegradation: 0.32 percent

Total sludge adsorption: 29.74 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 1.7e-006 1.09 1000

Water 10.1 900 1000

Soil 83 1.8e+003 1000

Sediment 6.88 8.1e+003 0

Persistence Time: 1.98e+003 hr

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