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CAS Number: 24268-41-5
SMILES : CC1=CC(=O)c2c(CC(=CCC1)C)occ2C
CHEM : (5Z,9E)-3,6,10-trimethyl-8,11-dihydro-7H-cyclodeca[b]furan-4-one
MOL FOR: C15 H18 O2
MOL WT : 230.31
------------------------------ 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) = 5.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 338.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 104.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.21E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00561 (Modified Grain method)
Subcooled liquid VP: 0.000251 mm Hg (25 deg C, Mod-Grain method)
: 0.0334 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.6555
log Kow used: 5.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.0607 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 : 2.20E-005 atm-m3/mole (2.22E+000 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: 1.946E-005 atm-m3/mole (1.972E+000 Pa-m3/mole)
VP: 4.21E-005 mm Hg (source: MPBPVP)
WS: 0.655 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.46 (KowWin est)
Log Kaw used: -3.046 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.506
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7541
Biowin2 (Non-Linear Model) : 0.6081
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5180 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3562 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1913
Biowin6 (MITI Non-Linear Model): 0.0818
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6910
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): 0.0335 Pa (0.000251 mm Hg)
Log Koa (Koawin est ): 8.506
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.96E-005
Octanol/air (Koa) model: 7.87E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00323
Mackay model : 0.00712
Octanol/air (Koa) model: 0.00626
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 238.3781 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.538 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec
Half-Life = 0.023 Days (at 7E11 mol/cm3)
Half-Life = 32.747 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00517 (Junge-Pankow, Mackay avg)
0.00626 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4792 L/kg (MCI method)
Log Koc: 3.680 (MCI method)
Koc : 1.383E+004 L/kg (Kow method)
Log Koc: 4.141 (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 = 2.686 (BCF = 485.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7410 days (HL = 5.508 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.286 (BCF = 1933)
Log BAF Arnot-Gobas method (upper trophic) = 3.430 (BAF = 2691)
log Kow used: 5.46 (estimated)
Volatilization from Water:
Henry LC: 2.2E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 41.94 hours (1.747 days)
Half-Life from Model Lake : 584.7 hours (24.36 days)
Removal In Wastewater Treatment:
Total removal: 87.78 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 86.95 percent
Total to Air: 0.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0179 0.362 1000
Water 15.6 900 1000
Soil 80.1 1.8e+003 1000
Sediment 4.27 8.1e+003 0
Persistence Time: 1.07e+003 hr