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CAS Number: 66068-84-6

SMILES : OC(CCC(C(C(CC1C2(C)C)C2C)C1)C3)C3

CHEM : Cyclohexanol, 4-(5,5,6-trimethylbicyclo[2.2.1]hept-2-yl)-

MOL FOR: C16 H28 O1

MOL WT : 236.40

------------------------------ 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) = 5.50

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 315.87 (Adapted Stein & Brown method)

Melting Pt (deg C): 87.60 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.22E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00162 (Modified Grain method)

Subcooled liquid VP: 4.85E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00647 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 1.817

log Kow used: 5.50 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.3636 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: 4.66E-006 atm-m3/mole (4.72E-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: 2.089E-006 atm-m3/mole (2.116E-001 Pa-m3/mole)

VP: 1.22E-005 mm Hg (source: MPBPVP)

WS: 1.82 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 5.50 (KowWin est)

Log Kaw used: -3.179 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.679

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6098

Biowin2 (Non-Linear Model) : 0.2782

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6246 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4827 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4319

Biowin6 (MITI Non-Linear Model): 0.1002

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0875

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): 0.00647 Pa (4.85E-005 mm Hg)

Log Koa (Koawin est ): 8.679

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.000464

Octanol/air (Koa) model: 0.000117

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0165

Mackay model : 0.0358

Octanol/air (Koa) model: 0.00929

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 28.8061 E-12 cm3/molecule-sec

Half-Life = 0.371 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.456 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0261 (Junge-Pankow, Mackay avg)

0.00929 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2827 L/kg (MCI method)

Log Koc: 3.451 (MCI method)

Koc : 3596 L/kg (Kow method)

Log Koc: 3.556 (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 = 3.298 (BCF = 1985 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.2241 days (HL = 16.75 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.671 (BCF = 4693)

Log BAF Arnot-Gobas method (upper trophic) = 4.241 (BAF = 1.742e+004)

log Kow used: 5.50 (estimated)

Volatilization from Water:

Henry LC: 4.66E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 194.7 hours (8.114 days)

Half-Life from Model Lake : 2253 hours (93.89 days)

Removal In Wastewater Treatment:

Total removal: 88.28 percent

Total biodegradation: 0.75 percent

Total sludge adsorption: 87.52 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.354 8.91 1000

Water 17.1 900 1000

Soil 79.9 1.8e+003 1000

Sediment 2.71 8.1e+003 0

Persistence Time: 1.08e+003 hr

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