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CAS Number: 406488-30-0

SMILES : CCC(CC)C(=O)N(C)c1cccc(c1)C

CHEM : 2-ethyl-N-methyl-N-(m-tolyl)butanamide

MOL FOR: C14 H21 N1 O1

MOL WT : 219.33

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

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 v1.67 estimate) = 3.36

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

Boiling Pt (deg C): 327.03 (Adapted Stein & Brown method)

Melting Pt (deg C): 94.99 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.64E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0129 (Modified Grain method)

Subcooled liquid VP: 0.000459 mm Hg (25 deg C, Mod-Grain method)

: 0.0612 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 46.43

log Kow used: 3.36 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 99.775 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Amides

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

Bond Method : 4.33E-007 atm-m3/mole (4.39E-002 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: 5.992E-007 atm-m3/mole (6.071E-002 Pa-m3/mole)

VP: 9.64E-005 mm Hg (source: MPBPVP)

WS: 46.4 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.36 (KowWin est)

Log Kaw used: -4.752 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.112

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9079

Biowin2 (Non-Linear Model) : 0.9594

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5854 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6682 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3100

Biowin6 (MITI Non-Linear Model): 0.2117

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8379

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): 0.0612 Pa (0.000459 mm Hg)

Log Koa (Koawin est ): 8.112

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

Mackay model : 4.9E-005

Octanol/air (Koa) model: 3.18E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00177

Mackay model : 0.00391

Octanol/air (Koa) model: 0.00254

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 42.9292 E-12 cm3/molecule-sec

Half-Life = 0.249 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.990 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00284 (Junge-Pankow, Mackay avg)

0.00254 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 625.9 L/kg (MCI method)

Log Koc: 2.797 (MCI method)

Koc : 545 L/kg (Kow method)

Log Koc: 2.736 (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 = 1.887 (BCF = 77.12 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3394 days (HL = 0.4577 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.031 (BCF = 107.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.031 (BAF = 107.3)

log Kow used: 3.36 (estimated)

Volatilization from Water:

Henry LC: 4.33E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2004 hours (83.5 days)

Half-Life from Model Lake : 2.199E+004 hours (916.1 days)

Removal In Wastewater Treatment:

Total removal: 10.24 percent

Total biodegradation: 0.16 percent

Total sludge adsorption: 10.06 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.238 5.98 1000

Water 18.5 900 1000

Soil 80.6 1.8e+003 1000

Sediment 0.638 8.1e+003 0

Persistence Time: 1.07e+003 hr

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