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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