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CAS Number: 3100-36-5
SMILES : C1CCCC=CCCCCCCC(=O)CCC1
CHEM : (8E)-cyclohexadec-8-en-1-one
MOL FOR: C16 H28 O1
MOL WT : 236.40
------------------------------ 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) = 5.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 341.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 53.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000238 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0317 (Modified Grain method)
Subcooled liquid VP: 0.000432 mm Hg (25 deg C, Mod-Grain method)
: 0.0576 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.2997
log Kow used: 5.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 44.614 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.64E-004 atm-m3/mole (7.75E+001 Pa-m3/mole)
Group Method: 1.07E-004 atm-m3/mole (1.08E+001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.470E-004 atm-m3/mole (2.503E+001 Pa-m3/mole)
VP: 0.000238 mm Hg (source: MPBPVP)
WS: 0.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.82 (KowWin est)
Log Kaw used: -1.505 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.325
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6418
Biowin2 (Non-Linear Model) : 0.3098
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6543 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4844 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3954
Biowin6 (MITI Non-Linear Model): 0.4174
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2630
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): 0.0576 Pa (0.000432 mm Hg)
Log Koa (Koawin est ): 7.325
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.21E-005
Octanol/air (Koa) model: 5.19E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00188
Mackay model : 0.00415
Octanol/air (Koa) model: 0.000415
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 79.2730 E-12 cm3/molecule-sec
Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.619 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
Half-Life = 0.057 Days (at 7E11 mol/cm3)
Half-Life = 1.375 Hrs
Fraction sorbed to airborne particulates (phi):
0.00301 (Junge-Pankow, Mackay avg)
0.000415 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7022 L/kg (MCI method)
Log Koc: 3.846 (MCI method)
Koc : 2.187E+004 L/kg (Kow method)
Log Koc: 4.340 (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 = 3.508 (BCF = 3223 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9149 days (HL = 8.221 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.425 (BCF = 2663)
Log BAF Arnot-Gobas method (upper trophic) = 3.871 (BAF = 7438)
log Kow used: 5.82 (estimated)
Volatilization from Water:
Henry LC: 0.000107 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9.982 hours
Half-Life from Model Lake : 237.8 hours (9.909 days)
Removal In Wastewater Treatment:
Total removal: 91.24 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.32 percent
Total to Air: 0.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.057 0.965 1000
Water 12.7 900 1000
Soil 82.3 1.8e+003 1000
Sediment 4.99 8.1e+003 0
Persistence Time: 1.04e+003 hr