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CAS Number: 74016-19-6
SMILES : CCCCCCCCC=CC1CCCC1(=O)
CHEM : 2-[(E)-dec-1-enyl]cyclopentan-1-one
MOL FOR: C15 H26 O1
MOL WT : 222.37
------------------------------ 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) = 5.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 314.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 64.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000744 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0992 (Modified Grain method)
Subcooled liquid VP: 0.00175 mm Hg (25 deg C, Mod-Grain method)
: 0.233 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.083
log Kow used: 5.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.1005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.76E-004 atm-m3/mole (5.83E+001 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: 2.010E-004 atm-m3/mole (2.037E+001 Pa-m3/mole)
VP: 0.000744 mm Hg (source: MPBPVP)
WS: 1.08 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.26 (KowWin est)
Log Kaw used: -1.628 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.888
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7569
Biowin2 (Non-Linear Model) : 0.7759
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9836 (weeks )
Biowin4 (Primary Survey Model) : 3.7738 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5986
Biowin6 (MITI Non-Linear Model): 0.6462
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2388
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): 0.233 Pa (0.00175 mm Hg)
Log Koa (Koawin est ): 6.888
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.29E-005
Octanol/air (Koa) model: 1.9E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000464
Mackay model : 0.00103
Octanol/air (Koa) model: 0.000152
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 73.3619 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 80.9619 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.750 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.585 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000746 (Junge-Pankow, Mackay avg)
0.000152 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3623 L/kg (MCI method)
Log Koc: 3.559 (MCI method)
Koc : 1.072E+004 L/kg (Kow method)
Log Koc: 4.030 (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 = 1.761 (BCF = 57.74 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2760 days (HL = 1.888 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.863 (BCF = 729.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.877 (BAF = 754)
log Kow used: 5.26 (estimated)
Volatilization from Water:
Henry LC: 0.000576 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.037 hours
Half-Life from Model Lake : 158.2 hours (6.591 days)
Removal In Wastewater Treatment:
Total removal: 85.18 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 82.06 percent
Total to Air: 2.42 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.209 1.32 1000
Water 17.2 360 1000
Soil 80.7 720 1000
Sediment 1.93 3.24e+003 0
Persistence Time: 416 hr