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CAS Num: 001946-00-5

SMILES : OC(C(O)(CCC1C(=C)C)C)C1

CHEM : 1,2-Cyclohexanediol, 1-methyl-4-(1-methylethenyl)-

MOL FOR: C10 H18 O2

MOL WT : 170.25

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 2.28

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

Boiling Pt (deg C): 266.73 (Adapted Stein & Brown method)

Melting Pt (deg C): 50.05 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000388 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0517 (Modified Grain method)

Subcooled liquid VP: 0.000659 mm Hg (25 deg C, Mod-Grain method)

: 0.0878 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 694.7

log Kow used: 2.28 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 1e+005 mg/L ( deg C)

Exper. Ref: BEILSTEIN

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 37142 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.89E-007 atm-m3/mole (4.96E-002 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: 1.251E-007 atm-m3/mole (1.268E-002 Pa-m3/mole)

VP: 0.000388 mm Hg (source: MPBPVP)

WS: 695 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.28 (KowWin est)

Log Kaw used: -4.699 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.979

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6413

Biowin2 (Non-Linear Model) : 0.4964

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7708 (weeks )

Biowin4 (Primary Survey Model) : 3.5781 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5317

Biowin6 (MITI Non-Linear Model): 0.3918

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0473

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): 0.0879 Pa (0.000659 mm Hg)

Log Koa (Koawin est ): 6.979

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

Mackay model : 3.41E-005

Octanol/air (Koa) model: 2.34E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00123

Mackay model : 0.00272

Octanol/air (Koa) model: 0.000187

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 94.1959 E-12 cm3/molecule-sec

Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.363 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):

0.00198 (Junge-Pankow, Mackay avg)

0.000187 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 23.09 L/kg (Kow method)

Log Koc: 1.363 (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 = 1.170 (BCF = 14.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6315 days (HL = 0.2336 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.215 (BCF = 16.39)

Log BAF Arnot-Gobas method (upper trophic) = 1.215 (BAF = 16.39)

log Kow used: 2.28 (estimated)

Volatilization from Water:

Henry LC: 4.89E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1564 hours (65.15 days)

Half-Life from Model Lake : 1.717E+004 hours (715.3 days)

Removal In Wastewater Treatment:

Total removal: 2.63 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.50 percent

Total to Air: 0.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.314 2.44 1000

Water 39.9 360 1000

Soil 59.7 720 1000

Sediment 0.0897 3.24e+003 0

Persistence Time: 375 hr

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