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CAS Number: 193224-22-5

SMILES : COc1c(ccc(c1)C=CC(=O)NCCc2cnc3c2cc(cc3)O)O


MOL FOR: C20 H20 N2 O4

MOL WT : 352.39

------------------------------ 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) = 2.41

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

Boiling Pt (deg C): 604.59 (Adapted Stein & Brown method)

Melting Pt (deg C): 261.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.13E-015 (Modified Grain method)

VP (Pa, 25 deg C) : 1.51E-013 (Modified Grain method)

Subcooled liquid VP: 4.38E-013 mm Hg (25 deg C, Mod-Grain method)

: 5.84E-011 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 198.1

log Kow used: 2.41 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 605.72 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


Phenols, Poly


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

Bond Method : 6.54E-024 atm-m3/mole (6.63E-019 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: 2.645E-018 atm-m3/mole (2.680E-013 Pa-m3/mole)

VP: 1.13E-015 mm Hg (source: MPBPVP)

WS: 198 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.41 (KowWin est)

Log Kaw used: -21.573 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 23.983

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2081

Biowin2 (Non-Linear Model) : 0.9952

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3460 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6327 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1781

Biowin6 (MITI Non-Linear Model): 0.0377

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3828

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): 5.84E-011 Pa (4.38E-013 mm Hg)

Log Koa (Koawin est ): 23.983

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

Mackay model : 5.14E+004

Octanol/air (Koa) model: 2.36E+011

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 = 259.3117 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 261.9717 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 29.698 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 29.397 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]

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

Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 785.828 Min (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 : 1.087E+005 L/kg (MCI method)

Log Koc: 5.036 (MCI method)

Koc : 419 L/kg (Kow method)

Log Koc: 2.622 (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 = 1.259 (BCF = 18.16 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.1416 days (HL = 0.007218 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.541 (BCF = 3.479)

Log BAF Arnot-Gobas method (upper trophic) = 0.541 (BAF = 3.479)

log Kow used: 2.41 (estimated)

Volatilization from Water:

Henry LC: 6.54E-024 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.681E+020 hours (7.002E+018 days)

Half-Life from Model Lake : 1.833E+021 hours (7.639E+019 days)

Removal In Wastewater Treatment:

Total removal: 2.86 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.76 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 1.22e-010 0.954 1000

Water 5.83 900 1000

Soil 61.6 1.8e+003 1000

Sediment 32.5 8.1e+003 0

Persistence Time: 2.67e+003 hr

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