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CAS Num: 003734-33-6
SMILES : c1ccccc1CN(CC)(CC)CC(=O)Nc2c(C)cccc2C
CHEM : Benzenemethanaminium, N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,
N-diethyl-, benzoate
MOL FOR: C21 H29 N2 O1
MOL WT : 325.48
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -0.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 632.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 274.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.57E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 4.75E-011 (Modified Grain method)
MP (exp database): 168 deg C
Subcooled liquid VP: 1.06E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.42E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 428.9
log Kow used: -0.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.032668 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.21E-018 atm-m3/mole (1.23E-013 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: 3.565E-016 atm-m3/mole (3.612E-011 Pa-m3/mole)
VP: 3.57E-013 mm Hg (source: MPBPVP)
WS: 429 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.00 (KowWin est)
Log Kaw used: -16.306 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.306
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0402
Biowin2 (Non-Linear Model) : 0.9826
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2980 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4514 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1033
Biowin6 (MITI Non-Linear Model): 0.0497
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5468
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): 1.41E-009 Pa (1.06E-011 mm Hg)
Log Koa (Koawin est ): 16.306
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.12E+003
Octanol/air (Koa) model: 4.97E+003
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 = 56.6835 E-12 cm3/molecule-sec
Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.264 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 : 1.549E+004 L/kg (MCI method)
Log Koc: 4.190 (MCI method)
Koc : 6.495 L/kg (Kow method)
Log Koc: 0.813 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8877 days (HL = 0.01295 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.032 (BCF = 0.929)
Log BAF Arnot-Gobas method (upper trophic) = -0.032 (BAF = 0.929)
log Kow used: -0.00 (estimated)
Volatilization from Water:
Henry LC: 1.21E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.73E+014 hours (3.637E+013 days)
Half-Life from Model Lake : 9.523E+015 hours (3.968E+014 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 7.07e-008 4.53 1000
Water 9.79 900 1000
Soil 81.4 1.8e+003 1000
Sediment 8.77 8.1e+003 0
Persistence Time: 2.02e+003 hr