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CAS Number: 20298-72-0

SMILES : C1(C(C)(C)C)CC(OC(=O)C)CCC1

CHEM : cis-3-tert-Butylcyclohexyl acetate

MOL FOR: C12 H22 O2

MOL WT : 198.31

------------------------------ 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) = 4.42

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

Boiling Pt (deg C): 232.55 (Adapted Stein & Brown method)

Melting Pt (deg C): 10.93 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0685 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 9.13 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 7.462

log Kow used: 4.42 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 75.768 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 9.90E-004 atm-m3/mole (1.00E+002 Pa-m3/mole)

Group Method: 6.89E-004 atm-m3/mole (6.99E+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: 2.395E-003 atm-m3/mole (2.427E+002 Pa-m3/mole)

VP: 0.0685 mm Hg (source: MPBPVP)

WS: 7.46 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.42 (KowWin est)

Log Kaw used: -1.393 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.813

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6434

Biowin2 (Non-Linear Model) : 0.9275

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6890 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6371 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6390

Biowin6 (MITI Non-Linear Model): 0.6013

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0457

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): 8.64 Pa (0.0648 mm Hg)

Log Koa (Koawin est ): 5.813

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

Mackay model : 3.47E-007

Octanol/air (Koa) model: 1.6E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.25E-005

Mackay model : 2.78E-005

Octanol/air (Koa) model: 1.28E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.5023 E-12 cm3/molecule-sec

Half-Life = 0.738 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.850 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.02E-005 (Junge-Pankow, Mackay avg)

1.28E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 432 L/kg (MCI method)

Log Koc: 2.635 (MCI method)

Koc : 2015 L/kg (Kow method)

Log Koc: 3.304 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec

Kb Half-Life at pH 8: 266.184 days

Kb Half-Life at pH 7: 7.288 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.585 (BCF = 384.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3547 days (HL = 0.4419 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.245 (BCF = 175.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.245 (BAF = 175.7)

log Kow used: 4.42 (estimated)

Volatilization from Water:

Henry LC: 0.000689 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.634 hours

Half-Life from Model Lake : 146.8 hours (6.117 days)

Removal In Wastewater Treatment:

Total removal: 59.46 percent

Total biodegradation: 0.43 percent

Total sludge adsorption: 47.86 percent

Total to Air: 11.17 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.15 17.7 1000

Water 15.9 900 1000

Soil 81.6 1.8e+003 1000

Sediment 0.38 8.1e+003 0

Persistence Time: 605 hr

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