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CAS Number: 80748-58-9
SMILES : CC1C2CCC(C2)(C1(C)C)C3(CCCCC3)O
CHEM : 1-(2,3,3-trimethyl-4-bicyclo[2.2.1]heptanyl)cyclohexan-1-ol
MOL FOR: C16 H28 O1
MOL WT : 236.40
------------------------------ 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) = 5.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 302.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 87.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.87E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00383 (Modified Grain method)
Subcooled liquid VP: 0.000114 mm Hg (25 deg C, Mod-Grain method)
: 0.0152 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.577
log Kow used: 5.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.6759 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.62E-005 atm-m3/mole (1.64E+000 Pa-m3/mole)
Group Method: 2.08E-006 atm-m3/mole (2.11E-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: 5.661E-006 atm-m3/mole (5.736E-001 Pa-m3/mole)
VP: 2.87E-005 mm Hg (source: MPBPVP)
WS: 1.58 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.57 (KowWin est)
Log Kaw used: -3.179 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.749
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0832
Biowin2 (Non-Linear Model) : 0.0040
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0404 (months )
Biowin4 (Primary Survey Model) : 3.0463 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3956
Biowin6 (MITI Non-Linear Model): 0.1962
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2865
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): 0.0152 Pa (0.000114 mm Hg)
Log Koa (Koawin est ): 8.749
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000197
Octanol/air (Koa) model: 0.000138
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00708
Mackay model : 0.0155
Octanol/air (Koa) model: 0.0109
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.3566 E-12 cm3/molecule-sec
Half-Life = 0.553 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.631 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0113 (Junge-Pankow, Mackay avg)
0.0109 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2605 L/kg (MCI method)
Log Koc: 3.416 (MCI method)
Koc : 3932 L/kg (Kow method)
Log Koc: 3.595 (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 = 3.345 (BCF = 2214 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8529 days (HL = 7.128 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.383 (BCF = 2415)
Log BAF Arnot-Gobas method (upper trophic) = 3.638 (BAF = 4344)
log Kow used: 5.57 (estimated)
Volatilization from Water:
Henry LC: 2.08E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 434.4 hours (18.1 days)
Half-Life from Model Lake : 4867 hours (202.8 days)
Removal In Wastewater Treatment:
Total removal: 89.10 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 88.35 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.318 13.3 1000
Water 13.6 1.44e+003 1000
Soil 83.6 2.88e+003 1000
Sediment 2.47 1.3e+004 0
Persistence Time: 1.66e+003 hr