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CAS Num: 060241-55-6

SMILES : O=C(OC(C(CC(C(CCC1)(C)C)C1C)C)C)C

CHEM : Cyclohexanepropanol, .alpha.,.beta.,2,2,6-pentamethyl-, acetate

MOL FOR: C16 H30 O2

MOL WT : 254.42

------------------------------ 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) = 6.24

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

Boiling Pt (deg C): 283.23 (Adapted Stein & Brown method)

Melting Pt (deg C): 41.88 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00333 (Modified Grain method)

VP (Pa, 25 deg C) : 0.443 (Modified Grain method)

Subcooled liquid VP: 0.00473 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 0.1048

log Kow used: 6.24 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.2076 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 3.08E-003 atm-m3/mole (3.12E+002 Pa-m3/mole)

Group Method: 3.97E-003 atm-m3/mole (4.02E+002 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: 1.064E-002 atm-m3/mole (1.078E+003 Pa-m3/mole)

VP: 0.00333 mm Hg (source: MPBPVP)

WS: 0.105 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.24 (KowWin est)

Log Kaw used: -0.900 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.140

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6167

Biowin2 (Non-Linear Model) : 0.8522

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5650 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5562 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4012

Biowin6 (MITI Non-Linear Model): 0.2356

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3906

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): 0.631 Pa (0.00473 mm Hg)

Log Koa (Koawin est ): 7.140

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

Mackay model : 4.76E-006

Octanol/air (Koa) model: 3.39E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000172

Mackay model : 0.00038

Octanol/air (Koa) model: 0.000271

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 19.8288 E-12 cm3/molecule-sec

Half-Life = 0.539 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.473 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000276 (Junge-Pankow, Mackay avg)

0.000271 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3951 L/kg (MCI method)

Log Koc: 3.597 (MCI method)

Koc : 2.047E+004 L/kg (Kow method)

Log Koc: 4.311 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec

Kb Half-Life at pH 8: 7.829 years

Kb Half-Life at pH 7: 78.287 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.784 (BCF = 6083 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0957 days (HL = 1.246 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.582 (BCF = 382.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.638 (BAF = 434.5)

log Kow used: 6.24 (estimated)

Volatilization from Water:

Henry LC: 0.00397 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.863 hours

Half-Life from Model Lake : 154.1 hours (6.42 days)

Removal In Wastewater Treatment:

Total removal: 93.23 percent

Total biodegradation: 0.75 percent

Total sludge adsorption: 90.82 percent

Total to Air: 1.67 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.37 12.9 1000

Water 12 900 1000

Soil 84.2 1.8e+003 1000

Sediment 2.5 8.1e+003 0

Persistence Time: 710 hr

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