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CAS Number: 19888-33-6
SMILES : CC1=CCCC2(C(O2)CC(C=CC1)(C)C)C
CHEM : (4E,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene
MOL FOR: C15 H24 O1
MOL WT : 220.36
------------------------------ 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) = 5.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 276.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 66.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00467 (Modified Grain method)
VP (Pa, 25 deg C) : 0.623 (Modified Grain method)
Subcooled liquid VP: 0.0114 mm Hg (25 deg C, Mod-Grain method)
: 1.52 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.6155
log Kow used: 5.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.088 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.93E-003 atm-m3/mole (1.95E+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: 2.200E-003 atm-m3/mole (2.229E+002 Pa-m3/mole)
VP: 0.00467 mm Hg (source: MPBPVP)
WS: 0.616 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.56 (KowWin est)
Log Kaw used: -1.103 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.663
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0726
Biowin2 (Non-Linear Model) : 0.0009
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2793 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2132 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3048
Biowin6 (MITI Non-Linear Model): 0.1029
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0691
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): 1.52 Pa (0.0114 mm Hg)
Log Koa (Koawin est ): 6.663
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.97E-006
Octanol/air (Koa) model: 1.13E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.13E-005
Mackay model : 0.000158
Octanol/air (Koa) model: 9.04E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 152.7822 E-12 cm3/molecule-sec
Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.840 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.389 Min
Fraction sorbed to airborne particulates (phi):
0.000115 (Junge-Pankow, Mackay avg)
9.04E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3915 L/kg (MCI method)
Log Koc: 3.593 (MCI method)
Koc : 8126 L/kg (Kow method)
Log Koc: 3.910 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 2.916E+000 L/mol-sec
Ka Half-Life at pH 7: 27.515 days
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.334 (BCF = 2155 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3079 days (HL = 20.32 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.733 (BCF = 5412)
Log BAF Arnot-Gobas method (upper trophic) = 4.437 (BAF = 2.735e+004)
log Kow used: 5.56 (estimated)
Volatilization from Water:
Henry LC: 0.00193 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.965 hours
Half-Life from Model Lake : 145.9 hours (6.08 days)
Removal In Wastewater Treatment:
Total removal: 89.91 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 85.50 percent
Total to Air: 3.71 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0463 0.455 1000
Water 10.4 900 1000
Soil 87.2 1.8e+003 1000
Sediment 2.31 8.1e+003 0
Persistence Time: 810 hr