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CAS Number: 25038-74-8
SMILES : C1CCCCCC(=O)NCCCCC1
CHEM : azacyclotridecan-2-one
MOL FOR: C12 H23 N1 O1
MOL WT : 197.32
------------------------------ 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) = 3.61
Log Kow (Exper. database match) = 2.92
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 361.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 123.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.71E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000494 (Modified Grain method)
MP (exp database): 150-153 deg C
Subcooled liquid VP: 6.93E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00925 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 144.9
log Kow used: 2.92 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 290 mg/L (25 deg C)
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6284.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.39E-007 atm-m3/mole (1.41E-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: 6.648E-009 atm-m3/mole (6.736E-004 Pa-m3/mole)
VP: 3.71E-006 mm Hg (source: MPBPVP)
WS: 145 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.92 (exp database)
Log Kaw used: -5.245 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.165
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8638
Biowin2 (Non-Linear Model) : 0.9477
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7089 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7685 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4687
Biowin6 (MITI Non-Linear Model): 0.5785
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0519
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): 0.00924 Pa (6.93E-005 mm Hg)
Log Koa (Koawin est ): 8.165
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000325
Octanol/air (Koa) model: 3.59E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0116
Mackay model : 0.0253
Octanol/air (Koa) model: 0.00286
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.8566 E-12 cm3/molecule-sec
Half-Life = 0.398 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.779 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0185 (Junge-Pankow, Mackay avg)
0.00286 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 897.7 L/kg (MCI method)
Log Koc: 2.953 (MCI method)
Koc : 327.1 L/kg (Kow method)
Log Koc: 2.515 (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 = 1.594 (BCF = 39.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6821 days (HL = 0.2079 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.631 (BCF = 42.8)
Log BAF Arnot-Gobas method (upper trophic) = 1.631 (BAF = 42.8)
log Kow used: 2.92 (expkow database)
Volatilization from Water:
Henry LC: 1.39E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5918 hours (246.6 days)
Half-Life from Model Lake : 6.468E+004 hours (2695 days)
Removal In Wastewater Treatment:
Total removal: 5.07 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.95 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 0.276 9.56 1000
Water 16.6 900 1000
Soil 82.3 1.8e+003 1000
Sediment 0.828 8.1e+003 0
Persistence Time: 1.19e+003 hr