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CAS Number: 92046-48-5

SMILES : CCC12CCC(C1)C(C2)C3(CCCCC3)O

CHEM : 1-(1-ethyl-5-bicyclo[2.2.1]heptanyl)cyclohexan-1-ol

MOL FOR: C15 H26 O1

MOL WT : 222.37

------------------------------ 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) = 5.19

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

Boiling Pt (deg C): 299.91 (Adapted Stein & Brown method)

Melting Pt (deg C): 84.23 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.68E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0049 (Modified Grain method)

Subcooled liquid VP: 0.000136 mm Hg (25 deg C, Mod-Grain method)

: 0.0181 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 3.963

log Kow used: 5.19 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 14.125 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.22E-005 atm-m3/mole (1.24E+000 Pa-m3/mole)

Group Method: 1.23E-006 atm-m3/mole (1.24E-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: 2.717E-006 atm-m3/mole (2.753E-001 Pa-m3/mole)

VP: 3.68E-005 mm Hg (source: MPBPVP)

WS: 3.96 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.19 (KowWin est)

Log Kaw used: -3.302 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.492

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2738

Biowin2 (Non-Linear Model) : 0.0267

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2835 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2200 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4381

Biowin6 (MITI Non-Linear Model): 0.3149

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8872

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): 0.0181 Pa (0.000136 mm Hg)

Log Koa (Koawin est ): 8.492

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

Mackay model : 0.000165

Octanol/air (Koa) model: 7.62E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00594

Mackay model : 0.0131

Octanol/air (Koa) model: 0.00606

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 26.3348 E-12 cm3/molecule-sec

Half-Life = 0.406 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.874 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0095 (Junge-Pankow, Mackay avg)

0.00606 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1918 L/kg (MCI method)

Log Koc: 3.283 (MCI method)

Koc : 2423 L/kg (Kow method)

Log Koc: 3.384 (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 = 3.094 (BCF = 1243 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.7008 days (HL = 5.021 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.241 (BCF = 1741)

Log BAF Arnot-Gobas method (upper trophic) = 3.313 (BAF = 2054)

log Kow used: 5.19 (estimated)

Volatilization from Water:

Henry LC: 1.23E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 711.3 hours (29.64 days)

Half-Life from Model Lake : 7885 hours (328.5 days)

Removal In Wastewater Treatment:

Total removal: 82.88 percent

Total biodegradation: 0.71 percent

Total sludge adsorption: 82.16 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 0.369 9.75 1000

Water 17.5 900 1000

Soil 80.3 1.8e+003 1000

Sediment 1.88 8.1e+003 0

Persistence Time: 1.09e+003 hr

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