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CAS Number: 14277-97-5

SMILES : CC(C=CC=C(C)C1CNC(C1CC(=O)O)C(=O)O)C(=O)O

CHEM :

MOL FOR: C15 H21 N1 O6

MOL WT : 311.34

------------------------------ 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) = -0.89

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

Boiling Pt (deg C): 547.12 (Adapted Stein & Brown method)

Melting Pt (deg C): 313.83 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.82E-013 (Modified Grain method)

VP (Pa, 25 deg C) : 1.31E-010 (Modified Grain method)

Subcooled liquid VP: 1.73E-009 mm Hg (25 deg C, Mod-Grain method)

: 2.3E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 515.3

log Kow used: -0.89 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 203.11 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aliphatic Amines-acid

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

Bond Method : 7.61E-019 atm-m3/mole (7.71E-014 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: 7.807E-016 atm-m3/mole (7.910E-011 Pa-m3/mole)

VP: 9.82E-013 mm Hg (source: MPBPVP)

WS: 515 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.89 (KowWin est)

Log Kaw used: -16.507 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.617

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9712

Biowin2 (Non-Linear Model) : 0.8357

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.6294 (days-weeks )

Biowin4 (Primary Survey Model) : 4.5985 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4379

Biowin6 (MITI Non-Linear Model): 0.0456

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0525

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): 2.31E-007 Pa (1.73E-009 mm Hg)

Log Koa (Koawin est ): 15.617

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

Mackay model : 13

Octanol/air (Koa) model: 1.02E+003

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.998

Mackay model : 0.999

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 278.8585 E-12 cm3/molecule-sec

Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 27.617 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 100.000000 E-17 cm3/molecule-sec

Half-Life = 0.011 Days (at 7E11 mol/cm3)

Half-Life = 16.502 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.998 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 7673 L/kg (MCI method)

Log Koc: 3.885 (MCI method)

Koc : 0.4167 L/kg (Kow method)

Log Koc: -0.380 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3073 days (HL = 0.4928 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.043 (BCF = 0.9061)

Log BAF Arnot-Gobas method (upper trophic) = -0.043 (BAF = 0.9061)

log Kow used: -0.89 (estimated)

Volatilization from Water:

Henry LC: 7.61E-019 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.358E+015 hours (5.656E+013 days)

Half-Life from Model Lake : 1.481E+016 hours (6.171E+014 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 2.78e-008 0.212 1000

Water 17.6 208 1000

Soil 79.8 416 1000

Sediment 2.57 1.87e+003 0

Persistence Time: 476 hr

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