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CAS Number: 71965-26-9
SMILES : OC1C(CC(C2CC3CCC2(C3(C)C)C)CC1)C
CHEM : Cyclohexanol, 2-methyl(1,7,7-trimethylbicyclo[2.2.1]heptyl)-
MOL FOR: C17 H30 O1
MOL WT : 250.43
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 5.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 322.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 96.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.56E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000874 (Modified Grain method)
Subcooled liquid VP: 3.21E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00428 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.6236
log Kow used: 5.96 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.5196 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.15E-005 atm-m3/mole (2.18E+000 Pa-m3/mole)
Group Method: 6.58E-006 atm-m3/mole (6.67E-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: 3.466E-006 atm-m3/mole (3.512E-001 Pa-m3/mole)
VP: 6.56E-006 mm Hg (source: MPBPVP)
WS: 0.624 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.96 (KowWin est)
Log Kaw used: -3.056 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.016
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4192
Biowin2 (Non-Linear Model) : 0.0534
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3815 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3090 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4457
Biowin6 (MITI Non-Linear Model): 0.1138
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5407
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): 0.00428 Pa (3.21E-005 mm Hg)
Log Koa (Koawin est ): 9.016
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000701
Octanol/air (Koa) model: 0.000255
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0247
Mackay model : 0.0531
Octanol/air (Koa) model: 0.02
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.3682 E-12 cm3/molecule-sec
Half-Life = 0.377 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.525 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0389 (Junge-Pankow, Mackay avg)
0.02 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4365 L/kg (MCI method)
Log Koc: 3.640 (MCI method)
Koc : 6461 L/kg (Kow method)
Log Koc: 3.810 (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 = 3.597 (BCF = 3953 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2616 days (HL = 18.26 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.696 (BCF = 4969)
Log BAF Arnot-Gobas method (upper trophic) = 4.679 (BAF = 4.778e+004)
log Kow used: 5.96 (estimated)
Volatilization from Water:
Henry LC: 6.58E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 142.4 hours (5.934 days)
Half-Life from Model Lake : 1686 hours (70.27 days)
Removal In Wastewater Treatment:
Total removal: 91.98 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.20 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 0.356 9.05 1000
Water 16.5 900 1000
Soil 79.1 1.8e+003 1000
Sediment 3.98 8.1e+003 0
Persistence Time: 1.1e+003 hr