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CAS Number:
SMILES : CC1CCC(C(C1)N2CC(CC2(=O))C(=O)N3CCC3)C(C)C
CHEM :
MOL FOR: C18 H30 N2 O2
MOL WT : 306.45
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 2.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 439.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 176.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.42E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.23E-006 (Modified Grain method)
Subcooled liquid VP: 9.02E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.00012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 37.94
log Kow used: 2.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 843.1 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.21E-010 atm-m3/mole (1.23E-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: 2.572E-010 atm-m3/mole (2.606E-005 Pa-m3/mole)
VP: 2.42E-008 mm Hg (source: MPBPVP)
WS: 37.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.89 (KowWin est)
Log Kaw used: -8.306 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.196
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0220
Biowin2 (Non-Linear Model) : 0.9827
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4135 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8165 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2119
Biowin6 (MITI Non-Linear Model): 0.0385
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5065
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): 0.00012 Pa (9.02E-007 mm Hg)
Log Koa (Koawin est ): 11.196
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0249
Octanol/air (Koa) model: 0.0385
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.474
Mackay model : 0.666
Octanol/air (Koa) model: 0.755
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 74.5128 E-12 cm3/molecule-sec
Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.723 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.57 (Junge-Pankow, Mackay avg)
0.755 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 317.8 L/kg (MCI method)
Log Koc: 2.502 (MCI method)
Koc : 123.9 L/kg (Kow method)
Log Koc: 2.093 (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 = 1.577 (BCF = 37.76 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2591 days (HL = 0.05507 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.246 (BCF = 17.62)
Log BAF Arnot-Gobas method (upper trophic) = 1.246 (BAF = 17.62)
log Kow used: 2.89 (estimated)
Volatilization from Water:
Henry LC: 1.21E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.47E+006 hours (3.529E+005 days)
Half-Life from Model Lake : 9.241E+007 hours (3.85E+006 days)
Removal In Wastewater Treatment:
Total removal: 4.86 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.74 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 0.00202 3.44 1000
Water 13.4 900 1000
Soil 86.4 1.8e+003 1000
Sediment 0.239 8.1e+003 0
Persistence Time: 1.74e+003 hr