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CAS Num: 020126-76-5

SMILES : C(CC(C1)(O)C(C)C)=C(C1)C

CHEM : 3-CYCLOHEXEN-1-OL, 4-METHYL-1-(1-METHYLETHYL)-, (R)-

MOL FOR: C10 H18 O1

MOL WT : 154.25

------------------------------ 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) = 3.33

Log Kow (Exper. database match) = 3.26

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

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

Boiling Pt (deg C): 211.85 (Adapted Stein & Brown method)

Melting Pt (deg C): 14.86 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0427 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 5.7 (Mean VP of Antoine & Grain methods)

BP (exp database): 209 deg C

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

Water Solubility at 25 deg C (mg/L): 386.6

log Kow used: 3.26 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1767.3 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.58E-005 atm-m3/mole (1.60E+000 Pa-m3/mole)

Group Method: 3.15E-006 atm-m3/mole (3.19E-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: 2.242E-005 atm-m3/mole (2.271E+000 Pa-m3/mole)

VP: 0.0427 mm Hg (source: MPBPVP)

WS: 387 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.26 (exp database)

Log Kaw used: -3.190 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.450

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4902

Biowin2 (Non-Linear Model) : 0.2880

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6462 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4717 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3368

Biowin6 (MITI Non-Linear Model): 0.3032

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3363

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): 5.15 Pa (0.0386 mm Hg)

Log Koa (Koawin est ): 6.450

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

Mackay model : 5.83E-007

Octanol/air (Koa) model: 6.92E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.11E-005

Mackay model : 4.66E-005

Octanol/air (Koa) model: 5.53E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 103.9461 E-12 cm3/molecule-sec

Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.235 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

3.38E-005 (Junge-Pankow, Mackay avg)

5.53E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 81.56 L/kg (MCI method)

Log Koc: 1.911 (MCI method)

Koc : 207.4 L/kg (Kow method)

Log Koc: 2.317 (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 = 1.818 (BCF = 65.76 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2974 days (HL = 0.5042 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.001 (BCF = 100.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.001 (BAF = 100.3)

log Kow used: 3.26 (expkow database)

Volatilization from Water:

Henry LC: 3.15E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 232.1 hours (9.671 days)

Half-Life from Model Lake : 2636 hours (109.8 days)

Removal In Wastewater Treatment:

Total removal: 8.78 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 8.46 percent

Total to Air: 0.17 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0301 0.508 1000

Water 26 900 1000

Soil 73.8 1.8e+003 1000

Sediment 0.151 8.1e+003 0

Persistence Time: 863 hr

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