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CAS Number:
SMILES : CC1CCC(C(C1)N2CC(CC2(=O))C(=O)N3CCCCCC3)C(C)C
CHEM :
MOL FOR: C21 H36 N2 O2
MOL WT : 348.53
------------------------------ 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) = 4.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 477.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 198.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.51E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.01E-007 (Modified Grain method)
Subcooled liquid VP: 1.02E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.36E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.176
log Kow used: 4.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 97.556 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.83E-010 atm-m3/mole (2.87E-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: 5.888E-010 atm-m3/mole (5.966E-005 Pa-m3/mole)
VP: 1.51E-009 mm Hg (source: MPBPVP)
WS: 1.18 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.37 (KowWin est)
Log Kaw used: -7.937 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.307
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0019
Biowin2 (Non-Linear Model) : 0.9690
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3205 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7557 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1458
Biowin6 (MITI Non-Linear Model): 0.0236
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.8666
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): 1.36E-005 Pa (1.02E-007 mm Hg)
Log Koa (Koawin est ): 12.307
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.221
Octanol/air (Koa) model: 0.498
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.888
Mackay model : 0.946
Octanol/air (Koa) model: 0.976
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 86.5520 E-12 cm3/molecule-sec
Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.483 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.917 (Junge-Pankow, Mackay avg)
0.976 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1924 L/kg (MCI method)
Log Koc: 3.284 (MCI method)
Koc : 816.2 L/kg (Kow method)
Log Koc: 2.912 (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 = 2.549 (BCF = 354.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6255 days (HL = 0.2369 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.987 (BCF = 97.16)
Log BAF Arnot-Gobas method (upper trophic) = 1.988 (BAF = 97.17)
log Kow used: 4.37 (estimated)
Volatilization from Water:
Henry LC: 2.83E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.862E+006 hours (1.609E+005 days)
Half-Life from Model Lake : 4.213E+007 hours (1.756E+006 days)
Removal In Wastewater Treatment:
Total removal: 49.06 percent
Total biodegradation: 0.47 percent
Total sludge adsorption: 48.59 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 0.0208 2.97 1000
Water 12.4 900 1000
Soil 86.2 1.8e+003 1000
Sediment 1.35 8.1e+003 0
Persistence Time: 1.66e+003 hr