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CAS Number: 88642-03-9
SMILES : C1CCCCCCC=CC(=O)CCCCCC1
CHEM :
MOL FOR: C16 H28 O1
MOL WT : 236.40
------------------------------ 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) = 6.11
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 v1.42):
Water Solubility at 25 deg C (mg/L): 0.1699
log Kow used: 6.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.0483 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.08E-004 atm-m3/mole (4.13E+001 Pa-m3/mole)
Group Method: 8.29E-005 atm-m3/mole (8.40E+000 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: 4.357E-004 atm-m3/mole (4.415E+001 Pa-m3/mole)
VP: 0.000238 mm Hg (source: MPBPVP)
WS: 0.17 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.11 (KowWin est)
Log Kaw used: -1.778 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.888
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 ): 7.888
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.21E-005
Octanol/air (Koa) model: 1.9E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00188
Mackay model : 0.00415
Octanol/air (Koa) model: 0.00152
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 71.3813 E-12 cm3/molecule-sec
Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.798 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.00301 (Junge-Pankow, Mackay avg)
0.00152 (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 : 3.165E+004 L/kg (Kow method)
Log Koc: 4.500 (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 = 3.699 (BCF = 4997 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0036 days (HL = 10.08 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.464 (BCF = 2912)
Log BAF Arnot-Gobas method (upper trophic) = 4.230 (BAF = 1.699e+004)
log Kow used: 6.11 (estimated)
Volatilization from Water:
Henry LC: 8.29E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 12.43 hours
Half-Life from Model Lake : 264.5 hours (11.02 days)
Removal In Wastewater Treatment:
Total removal: 92.58 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.74 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.171 3.13 1000
Water 13.3 900 1000
Soil 81.5 1.8e+003 1000
Sediment 5.08 8.1e+003 0
Persistence Time: 1.05e+003 hr