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CAS Number: 137-58-6
SMILES : O=C(Nc(c(ccc1)C)c1C)CN(CC)CC
CHEM : Acetamide, 2-(diethylamino)-N-(2,6-dimethylphenyl)-
MOL FOR: C14 H22 N2 O1
MOL WT : 234.34
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 1.66
Log Kow (Exper. database match) = 2.44
Exper. Ref: AVDEEF,A (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 386.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 144.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.76E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000901 (Modified Grain method)
MP (exp database): 68.5 deg C
BP (exp database): 159-160 @ 2 mm Hg deg C
Subcooled liquid VP: 1.73E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00231 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 237.7
log Kow used: 2.44 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4100 mg/L (30 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1236.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.31E-010 atm-m3/mole (1.33E-005 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: 8.769E-009 atm-m3/mole (8.885E-004 Pa-m3/mole)
VP: 6.76E-006 mm Hg (source: MPBPVP)
WS: 238 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.44 (exp database)
Log Kaw used: -8.271 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.711
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7502
Biowin2 (Non-Linear Model) : 0.7864
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2226 (months )
Biowin4 (Primary Survey Model) : 3.2900 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3134
Biowin6 (MITI Non-Linear Model): 0.1311
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9177
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): 0.00231 Pa (1.73E-005 mm Hg)
Log Koa (Koawin est ): 10.711
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0013
Octanol/air (Koa) model: 0.0126
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0449
Mackay model : 0.0942
Octanol/air (Koa) model: 0.502
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 109.1523 E-12 cm3/molecule-sec
Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.176 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0696 (Junge-Pankow, Mackay avg)
0.502 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 419.7 L/kg (MCI method)
Log Koc: 2.623 (MCI method)
Koc : 152.7 L/kg (Kow method)
Log Koc: 2.184 (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 = 1.277 (BCF = 18.92 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6503 days (HL = 0.02237 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.817 (BCF = 6.565)
Log BAF Arnot-Gobas method (upper trophic) = 0.817 (BAF = 6.565)
log Kow used: 2.44 (expkow database)
Volatilization from Water:
Henry LC: 1.31E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.842E+006 hours (2.851E+005 days)
Half-Life from Model Lake : 7.464E+007 hours (3.11E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.94 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.84 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 0.000665 2.35 1000
Water 10.7 1.44e+003 1000
Soil 89 2.88e+003 1000
Sediment 0.275 1.3e+004 0
Persistence Time: 2.67e+003 hr