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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

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