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CAS Number: 380302-96-5

SMILES : COc1c(ccc(c1)C=CC(=O)NCCCCNC(=O)C=Cc2ccc(cc2)O)O

CHEM :

MOL FOR: C23 H26 N2 O5

MOL WT : 410.47

------------------------------ 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) = 2.08

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

Boiling Pt (deg C): 679.63 (Adapted Stein & Brown method)

Melting Pt (deg C): 296.51 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.08E-018 (Modified Grain method)

VP (Pa, 25 deg C) : 2.77E-016 (Modified Grain method)

Subcooled liquid VP: 2.2E-015 mm Hg (25 deg C, Mod-Grain method)

: 2.94E-013 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 167.5

log Kow used: 2.08 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3103 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Acrylamides

Phenols, Poly

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

Bond Method : 1.08E-023 atm-m3/mole (1.10E-018 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: 6.707E-021 atm-m3/mole (6.796E-016 Pa-m3/mole)

VP: 2.08E-018 mm Hg (source: MPBPVP)

WS: 168 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.08 (KowWin est)

Log Kaw used: -21.355 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 23.435

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.3360

Biowin2 (Non-Linear Model) : 0.9987

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2383 (months )

Biowin4 (Primary Survey Model) : 3.8229 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3483

Biowin6 (MITI Non-Linear Model): 0.0717

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8979

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): 2.93E-013 Pa (2.2E-015 mm Hg)

Log Koa (Koawin est ): 23.435

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

Mackay model : 1.02E+007

Octanol/air (Koa) model: 6.68E+010

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 = 122.2720 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 127.5920 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.050 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.006 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 6.549 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 : 6.189E+004 L/kg (MCI method)

Log Koc: 4.792 (MCI method)

Koc : 259.5 L/kg (Kow method)

Log Koc: 2.414 (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 = 1.040 (BCF = 10.96 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.4090 days (HL = 0.003899 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.438 (BCF = 2.743)

Log BAF Arnot-Gobas method (upper trophic) = 0.438 (BAF = 2.743)

log Kow used: 2.08 (estimated)

Volatilization from Water:

Henry LC: 1.08E-023 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.098E+020 hours (4.576E+018 days)

Half-Life from Model Lake : 1.198E+021 hours (4.992E+019 days)

Removal In Wastewater Treatment:

Total removal: 2.33 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.23 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 3.51e-008 1.81 1000

Water 5.41 1.44e+003 1000

Soil 70.2 2.88e+003 1000

Sediment 24.4 1.3e+004 0

Persistence Time: 3.75e+003 hr

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