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CAS Number: 147030-02-2
SMILES : CCCCCCCC=CC(=O)N1CCCCC1
CHEM : (E)-1-piperidin-1-yldec-2-en-1-one
MOL FOR: C15 H27 N1 O1
MOL WT : 237.39
------------------------------ 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) = 4.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 343.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 98.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.73E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00497 (Modified Grain method)
Subcooled liquid VP: 0.000192 mm Hg (25 deg C, Mod-Grain method)
: 0.0257 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.339
log Kow used: 4.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 26.279 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylamides
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.52E-007 atm-m3/mole (2.55E-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: 3.489E-006 atm-m3/mole (3.536E-001 Pa-m3/mole)
VP: 3.73E-005 mm Hg (source: MPBPVP)
WS: 3.34 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.59 (KowWin est)
Log Kaw used: -4.987 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.577
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9531
Biowin2 (Non-Linear Model) : 0.9848
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9187 (weeks )
Biowin4 (Primary Survey Model) : 3.9797 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5405
Biowin6 (MITI Non-Linear Model): 0.5974
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7203
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0256 Pa (0.000192 mm Hg)
Log Koa (Koawin est ): 9.577
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000117
Octanol/air (Koa) model: 0.000927
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00421
Mackay model : 0.00929
Octanol/air (Koa) model: 0.069
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 56.5166 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 59.1766 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.271 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.169 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.00675 (Junge-Pankow, Mackay avg)
0.069 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3130 L/kg (MCI method)
Log Koc: 3.496 (MCI method)
Koc : 2610 L/kg (Kow method)
Log Koc: 3.417 (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 = 2.695 (BCF = 495.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2271 days (HL = 0.5928 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.372 (BCF = 235.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.373 (BAF = 235.9)
log Kow used: 4.59 (estimated)
Volatilization from Water:
Henry LC: 2.52E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3581 hours (149.2 days)
Half-Life from Model Lake : 3.92E+004 hours (1633 days)
Removal In Wastewater Treatment:
Total removal: 60.67 percent
Total biodegradation: 0.56 percent
Total sludge adsorption: 60.11 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 0.363 4.15 1000
Water 23.3 360 1000
Soil 74 720 1000
Sediment 2.3 3.24e+003 0
Persistence Time: 490 hr