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CAS Number: 147732-57-8

SMILES : CCCCCCCCC=CCCCCCCCC(=O)NC(Cc1ccc(cc1)O)C(=O)O

CHEM :

MOL FOR: C27 H43 N1 O4

MOL WT : 445.65

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 8.27

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

Boiling Pt (deg C): 628.66 (Adapted Stein & Brown method)

Melting Pt (deg C): 272.70 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.66E-015 (Modified Grain method)

VP (Pa, 25 deg C) : 2.22E-013 (Modified Grain method)

Subcooled liquid VP: 8.87E-013 mm Hg (25 deg C, Mod-Grain method)

: 1.18E-010 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.0005275

log Kow used: 8.27 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.037344 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols-acid

Amides -acid

Phenol Amines -acid

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

Bond Method : 3.33E-015 atm-m3/mole (3.37E-010 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: 1.845E-012 atm-m3/mole (1.870E-007 Pa-m3/mole)

VP: 1.66E-015 mm Hg (source: MPBPVP)

WS: 0.000527 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.27 (KowWin est)

Log Kaw used: -12.866 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 21.136

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0971

Biowin2 (Non-Linear Model) : 0.9659

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8046 (weeks )

Biowin4 (Primary Survey Model) : 4.0360 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3895

Biowin6 (MITI Non-Linear Model): 0.1846

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3141

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): 1.18E-010 Pa (8.87E-013 mm Hg)

Log Koa (Koawin est ): 21.136

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

Mackay model : 2.54E+004

Octanol/air (Koa) model: 3.36E+008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 133.3228 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 140.9228 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.963 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.911 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):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 5.377E+005 L/kg (MCI method)

Log Koc: 5.731 (MCI method)

Koc : 7.437E+004 L/kg (Kow method)

Log Koc: 4.871 (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 = 1.000 (BCF = 10 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2764 days (HL = 1.89 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.315 (BCF = 20.66)

Log BAF Arnot-Gobas method (upper trophic) = 2.148 (BAF = 140.5)

log Kow used: 8.27 (estimated)

Volatilization from Water:

Henry LC: 3.33E-015 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.712E+011 hours (1.547E+010 days)

Half-Life from Model Lake : 4.049E+012 hours (1.687E+011 days)

Removal In Wastewater Treatment:

Total removal: 94.03 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.25 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 0.0418 1.01 1000

Water 14.7 360 1000

Soil 64.2 720 1000

Sediment 21.1 3.24e+003 0

Persistence Time: 720 hr

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