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CAS Number: 18675-35-9

SMILES : OC1CC(C(=C)C)CCC1C

CHEM : (1R,2R,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol

MOL FOR: C10 H18 O1

MOL WT : 154.25

------------------------------ 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) = 3.37

Log Kow (Exper. database match) = 3.21

Exper. Ref: GRIFFIN,S ET AL. (1999)

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

Boiling Pt (deg C): 223.77 (Adapted Stein & Brown method)

Melting Pt (deg C): -4.85 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0159 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.12 (Mean VP of Antoine & Grain methods)

BP (exp database): 225 deg C

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

Water Solubility at 25 deg C (mg/L): 426.5

log Kow used: 3.21 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 943.2 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.34E-005 atm-m3/mole (1.36E+000 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 7.566E-006 atm-m3/mole (7.667E-001 Pa-m3/mole)

VP: 0.0159 mm Hg (source: MPBPVP)

WS: 427 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.21 (exp database)

Log Kaw used: -3.261 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.471

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8328

Biowin2 (Non-Linear Model) : 0.8739

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0183 (weeks )

Biowin4 (Primary Survey Model) : 3.7546 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5241

Biowin6 (MITI Non-Linear Model): 0.3761

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4210

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 1.96 Pa (0.0147 mm Hg)

Log Koa (Koawin est ): 6.471

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

Mackay model : 1.53E-006

Octanol/air (Koa) model: 7.26E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.53E-005

Mackay model : 0.000122

Octanol/air (Koa) model: 5.81E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 72.2251 E-12 cm3/molecule-sec

Half-Life = 0.148 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.777 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

8.89E-005 (Junge-Pankow, Mackay avg)

5.81E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 88.15 L/kg (MCI method)

Log Koc: 1.945 (MCI method)

Koc : 194.6 L/kg (Kow method)

Log Koc: 2.289 (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 = 1.785 (BCF = 60.95 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0069 days (HL = 1.016 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.087 (BCF = 122.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.087 (BAF = 122.3)

log Kow used: 3.21 (expkow database)

Volatilization from Water:

Henry LC: 1.34E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 55.53 hours (2.314 days)

Half-Life from Model Lake : 709.9 hours (29.58 days)

Removal In Wastewater Treatment:

Total removal: 8.59 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 7.76 percent

Total to Air: 0.69 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.363 3.08 1000

Water 28.3 360 1000

Soil 71.2 720 1000

Sediment 0.152 3.24e+003 0

Persistence Time: 422 hr

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