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CAS Num: 084681-92-5
SMILES : CC12CCCC(C2(CC)O)(CC1)C
CHEM : Bicyclo[3.2.1]octan-8-ol, 8-ethyl-1,5-dimethyl-
MOL FOR: C12 H22 O1
MOL WT : 182.31
------------------------------ 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) = 3.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 236.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 45.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00486 (Modified Grain method)
VP (Pa, 25 deg C) : 0.648 (Modified Grain method)
Subcooled liquid VP: 0.00746 mm Hg (25 deg C, Mod-Grain method)
: 0.995 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 86.09
log Kow used: 3.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 167.57 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.18E-005 atm-m3/mole (1.20E+000 Pa-m3/mole)
Group Method: 3.15E-006 atm-m3/mole (3.19E-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: 1.354E-005 atm-m3/mole (1.372E+000 Pa-m3/mole)
VP: 0.00486 mm Hg (source: MPBPVP)
WS: 86.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.87 (KowWin est)
Log Kaw used: -3.317 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.187
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1090
Biowin2 (Non-Linear Model) : 0.0086
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1599 (months )
Biowin4 (Primary Survey Model) : 3.1244 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5219
Biowin6 (MITI Non-Linear Model): 0.5325
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9794
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): 0.995 Pa (0.00746 mm Hg)
Log Koa (Koawin est ): 7.187
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.02E-006
Octanol/air (Koa) model: 3.78E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000109
Mackay model : 0.000241
Octanol/air (Koa) model: 0.000302
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.2389 E-12 cm3/molecule-sec
Half-Life = 1.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.536 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000175 (Junge-Pankow, Mackay avg)
0.000302 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 249.2 L/kg (MCI method)
Log Koc: 2.397 (MCI method)
Koc : 451.1 L/kg (Kow method)
Log Koc: 2.654 (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 = 2.220 (BCF = 166 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1779 days (HL = 1.506 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.543 (BCF = 349.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.544 (BAF = 349.7)
log Kow used: 3.87 (estimated)
Volatilization from Water:
Henry LC: 3.15E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 252.3 hours (10.51 days)
Half-Life from Model Lake : 2866 hours (119.4 days)
Removal In Wastewater Treatment:
Total removal: 24.62 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 24.21 percent
Total to Air: 0.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.629 25.1 1000
Water 17.7 1.44e+003 1000
Soil 81.4 2.88e+003 1000
Sediment 0.27 1.3e+004 0
Persistence Time: 1.44e+003 hr