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CAS Num: 020149-50-2
SMILES : O(C(C(C(CCC12)C)CC3)(C1)C3C)C2(C)C
CHEM : 2H-3,9a-Methanocyclopent b oxocin, octahydro-2,2,6,9-tetramethyl-, 3
R-(3.alpha.,6.beta.,6a.beta.,9.beta.,9a.alpha.) -
MOL FOR: C15 H26 O1
MOL WT : 222.37
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 262.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 56.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0117 (Modified Grain method)
VP (Pa, 25 deg C) : 1.56 (Modified Grain method)
Subcooled liquid VP: 0.023 mm Hg (25 deg C, Mod-Grain method)
: 3.07 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.169
log Kow used: 4.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.601 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.70E-004 atm-m3/mole (3.75E+001 Pa-m3/mole)
Group Method: 1.47E-004 atm-m3/mole (1.49E+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: 8.211E-004 atm-m3/mole (8.320E+001 Pa-m3/mole)
VP: 0.0117 mm Hg (source: MPBPVP)
WS: 4.17 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.57 (KowWin est)
Log Kaw used: -1.820 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.390
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0735
Biowin2 (Non-Linear Model) : 0.0009
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2748 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2103 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3373
Biowin6 (MITI Non-Linear Model): 0.0787
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8502
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): 3.07 Pa (0.023 mm Hg)
Log Koa (Koawin est ): 6.390
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.78E-007
Octanol/air (Koa) model: 6.03E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.53E-005
Mackay model : 7.83E-005
Octanol/air (Koa) model: 4.82E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.9237 E-12 cm3/molecule-sec
Half-Life = 0.357 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.289 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.68E-005 (Junge-Pankow, Mackay avg)
4.82E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4121 L/kg (MCI method)
Log Koc: 3.615 (MCI method)
Koc : 2303 L/kg (Kow method)
Log Koc: 3.362 (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 = 2.683 (BCF = 482.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8374 days (HL = 6.877 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.203 (BCF = 1596)
Log BAF Arnot-Gobas method (upper trophic) = 3.234 (BAF = 1716)
log Kow used: 4.57 (estimated)
Volatilization from Water:
Henry LC: 0.00037 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.881 hours
Half-Life from Model Lake : 167.4 hours (6.974 days)
Removal In Wastewater Treatment:
Total removal: 63.14 percent
Total biodegradation: 0.51 percent
Total sludge adsorption: 56.99 percent
Total to Air: 5.64 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.572 8.58 1000
Water 10.7 900 1000
Soil 86.2 1.8e+003 1000
Sediment 2.53 8.1e+003 0
Persistence Time: 959 hr