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CAS Number: 745047-94-3

SMILES : O=C(NCc1ccc(cc1OC)C)C(=O)NCCc2ncc(cc2)C

CHEM : N-[(2-methoxy-4-methylphenyl)methyl]-N'-[2-(5-methylpyridin-2-yl)ethy


MOL FOR: C19 H23 N3 O3

MOL WT : 341.41

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

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

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

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

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

Physical Property Inputs:

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 2.38

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

Boiling Pt (deg C): 573.43 (Adapted Stein & Brown method)

Melting Pt (deg C): 246.90 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.41E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 1.88E-010 (Modified Grain method)

Subcooled liquid VP: 3.62E-010 mm Hg (25 deg C, Mod-Grain method)

: 4.83E-008 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1298

log Kow used: 2.38 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 25255 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 6.26E-017 atm-m3/mole (6.35E-012 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: 4.880E-016 atm-m3/mole (4.945E-011 Pa-m3/mole)

VP: 1.41E-012 mm Hg (source: MPBPVP)

WS: 1.3E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.38 (KowWin est)

Log Kaw used: -14.592 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.972

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1467

Biowin2 (Non-Linear Model) : 0.9972

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.8394 (months )

Biowin4 (Primary Survey Model) : 3.6188 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1821

Biowin6 (MITI Non-Linear Model): 0.0407

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.9794

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): 4.83E-008 Pa (3.62E-010 mm Hg)

Log Koa (Koawin est ): 16.972

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

Mackay model : 62.2

Octanol/air (Koa) model: 2.3E+004

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 = 91.3611 E-12 cm3/molecule-sec

Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.405 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

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 : 169.2 L/kg (MCI method)

Log Koc: 2.228 (MCI method)

Koc : 93.69 L/kg (Kow method)

Log Koc: 1.972 (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 = 1.236 (BCF = 17.21 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.7171 days (HL = 0.001918 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.532 (BCF = 3.406)

Log BAF Arnot-Gobas method (upper trophic) = 0.532 (BAF = 3.406)

log Kow used: 2.38 (estimated)

Volatilization from Water:

Henry LC: 6.26E-017 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.728E+013 hours (7.201E+011 days)

Half-Life from Model Lake : 1.885E+014 hours (7.855E+012 days)

Removal In Wastewater Treatment:

Total removal: 2.80 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.70 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 1.42e-006 2.81 1000

Water 13.4 1.44e+003 1000

Soil 86.4 2.88e+003 1000

Sediment 0.144 1.3e+004 0

Persistence Time: 2.46e+003 hr

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