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CAS Num: 039711-79-0
SMILES : O=C(NCC)C(C(CCC1C)C(C)C)C1
CHEM : Cyclohexanecarboxamide, N-ethyl-5-methyl-2-(1-methylethyl)-
MOL FOR: C13 H25 N1 O1
MOL WT : 211.35
------------------------------ 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) = 3.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 340.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 110.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.42E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00722 (Modified Grain method)
MP (exp database): 88 deg C
Subcooled liquid VP: 0.000218 mm Hg (25 deg C, Mod-Grain method)
: 0.0291 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 21.38
log Kow used: 3.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 345.63 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.84E-007 atm-m3/mole (1.87E-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: 7.050E-007 atm-m3/mole (7.143E-002 Pa-m3/mole)
VP: 5.42E-005 mm Hg (source: MPBPVP)
WS: 21.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.81 (KowWin est)
Log Kaw used: -5.124 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.934
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8571
Biowin2 (Non-Linear Model) : 0.9370
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6779 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7482 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3069
Biowin6 (MITI Non-Linear Model): 0.1233
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4316
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): 0.0291 Pa (0.000218 mm Hg)
Log Koa (Koawin est ): 8.934
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000103
Octanol/air (Koa) model: 0.000211
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00371
Mackay model : 0.00819
Octanol/air (Koa) model: 0.0166
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.2741 E-12 cm3/molecule-sec
Half-Life = 0.295 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.538 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00595 (Junge-Pankow, Mackay avg)
0.0166 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1093 L/kg (MCI method)
Log Koc: 3.039 (MCI method)
Koc : 1016 L/kg (Kow method)
Log Koc: 3.007 (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 = 2.180 (BCF = 151.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3638 days (HL = 0.4327 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.159 (BCF = 144.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.159 (BAF = 144.2)
log Kow used: 3.81 (estimated)
Volatilization from Water:
Henry LC: 1.84E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4627 hours (192.8 days)
Half-Life from Model Lake : 5.06E+004 hours (2108 days)
Removal In Wastewater Treatment:
Total removal: 22.21 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 21.94 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.239 7.08 1000
Water 17.1 900 1000
Soil 81.6 1.8e+003 1000
Sediment 1.04 8.1e+003 0
Persistence Time: 1.14e+003 hr