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CAS Number: 67845-36-7
SMILES : O(C(C(O)C(C(C(C(C1C2)(C)C)(C2)C)C1)CC3)C3)C
CHEM : Cyclohexanol, 2-methoxy-6-(1,7,7-trimethylbicyclo 2.2.1 hept-2-yl)-
MOL FOR: C17 H30 O2
MOL WT : 266.43
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 4.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 335.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 108.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.04E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000272 (Modified Grain method)
Subcooled liquid VP: 1.35E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0018 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.004
log Kow used: 4.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 30.425 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.89E-007 atm-m3/mole (1.92E-002 Pa-m3/mole)
Group Method: 1.02E-008 atm-m3/mole (1.03E-003 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: 1.191E-007 atm-m3/mole (1.207E-002 Pa-m3/mole)
VP: 2.04E-006 mm Hg (source: MPBPVP)
WS: 6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.70 (KowWin est)
Log Kaw used: -5.112 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.812
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0642
Biowin2 (Non-Linear Model) : 0.0015
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3375 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2762 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3996
Biowin6 (MITI Non-Linear Model): 0.0678
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7980
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): 0.0018 Pa (1.35E-005 mm Hg)
Log Koa (Koawin est ): 9.812
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00167
Octanol/air (Koa) model: 0.00159
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0568
Mackay model : 0.118
Octanol/air (Koa) model: 0.113
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 43.9991 E-12 cm3/molecule-sec
Half-Life = 0.243 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.917 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0872 (Junge-Pankow, Mackay avg)
0.113 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1142 L/kg (MCI method)
Log Koc: 3.058 (MCI method)
Koc : 1054 L/kg (Kow method)
Log Koc: 3.023 (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 v3.01):
Log BCF from regression-based method = 2.768 (BCF = 586 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8111 days (HL = 6.473 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.233 (BCF = 1709)
Log BAF Arnot-Gobas method (upper trophic) = 3.271 (BAF = 1865)
log Kow used: 4.70 (estimated)
Volatilization from Water:
Henry LC: 1.02E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9.369E+004 hours (3904 days)
Half-Life from Model Lake : 1.022E+006 hours (4.259E+004 days)
Removal In Wastewater Treatment:
Total removal: 65.98 percent
Total biodegradation: 0.60 percent
Total sludge adsorption: 65.39 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0598 5.83 1000
Water 13.3 900 1000
Soil 85.8 1.8e+003 1000
Sediment 0.843 8.1e+003 0
Persistence Time: 1.55e+003 hr