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CAS Num: 020009-20-5

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

CHEM : Cyclohexanemethanol, 4-(acetyloxy)-a,a,4-trimethyl-, acetate

MOL FOR: C14 H24 O4

MOL WT : 256.35

------------------------------ 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) = 3.93

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

Boiling Pt (deg C): 272.14 (Adapted Stein & Brown method)

Melting Pt (deg C): 1.87 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00821 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.09 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 9.688

log Kow used: 3.93 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 157.26 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 2.36E-006 atm-m3/mole (2.39E-001 Pa-m3/mole)

Group Method: 1.47E-007 atm-m3/mole (1.49E-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: 2.858E-004 atm-m3/mole (2.896E+001 Pa-m3/mole)

VP: 0.00821 mm Hg (source: MPBPVP)

WS: 9.69 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.93 (KowWin est)

Log Kaw used: -4.016 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.946

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6060

Biowin2 (Non-Linear Model) : 0.9834

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4889 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6289 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8656

Biowin6 (MITI Non-Linear Model): 0.8493

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3271

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): 1.13 Pa (0.00846 mm Hg)

Log Koa (Koawin est ): 7.946

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

Mackay model : 2.66E-006

Octanol/air (Koa) model: 2.17E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.61E-005

Mackay model : 0.000213

Octanol/air (Koa) model: 0.00173

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.8484 E-12 cm3/molecule-sec

Half-Life = 1.086 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.033 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000154 (Junge-Pankow, Mackay avg)

0.00173 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 178.7 L/kg (MCI method)

Log Koc: 2.252 (MCI method)

Koc : 928.4 L/kg (Kow method)

Log Koc: 2.968 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 7.624E-002 L/mol-sec

Kb Half-Life at pH 8: 105.225 days

Kb Half-Life at pH 7: 2.881 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.257 (BCF = 180.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4827 days (HL = 0.03291 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.163 (BCF = 14.57)

Log BAF Arnot-Gobas method (upper trophic) = 1.163 (BAF = 14.57)

log Kow used: 3.93 (estimated)

Volatilization from Water:

Henry LC: 1.47E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 6379 hours (265.8 days)

Half-Life from Model Lake : 6.972E+004 hours (2905 days)

Removal In Wastewater Treatment:

Total removal: 26.98 percent

Total biodegradation: 0.30 percent

Total sludge adsorption: 26.68 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 0.518 26.1 1000

Water 18.8 900 1000

Soil 80.5 1.8e+003 1000

Sediment 0.2 8.1e+003 0

Persistence Time: 1.2e+003 hr

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