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CAS Number: 67874-74-2

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

CHEM : Cyclohexanol, 4-(1,1-dimethylpropyl)-, propanoate

MOL FOR: C14 H26 O2

MOL WT : 226.36

------------------------------ 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) = 5.40

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

Boiling Pt (deg C): 267.49 (Adapted Stein & Brown method)

Melting Pt (deg C): 32.40 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00925 (Modified Grain method)

VP (Pa, 25 deg C) : 1.23 (Modified Grain method)

Subcooled liquid VP: 0.0108 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 0.7714

log Kow used: 5.40 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.2931 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.74E-003 atm-m3/mole (1.77E+002 Pa-m3/mole)

Group Method: 1.38E-003 atm-m3/mole (1.39E+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: 3.571E-003 atm-m3/mole (3.619E+002 Pa-m3/mole)

VP: 0.00925 mm Hg (source: MPBPVP)

WS: 0.771 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.40 (KowWin est)

Log Kaw used: -1.148 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.548

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6300

Biowin2 (Non-Linear Model) : 0.8957

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6270 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5967 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6543

Biowin6 (MITI Non-Linear Model): 0.6130

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0062

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): 1.44 Pa (0.0108 mm Hg)

Log Koa (Koawin est ): 6.548

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

Mackay model : 2.08E-006

Octanol/air (Koa) model: 8.67E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.52E-005

Mackay model : 0.000167

Octanol/air (Koa) model: 6.94E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.0658 E-12 cm3/molecule-sec

Half-Life = 0.666 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.989 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000121 (Junge-Pankow, Mackay avg)

6.94E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1615 L/kg (MCI method)

Log Koc: 3.208 (MCI method)

Koc : 7021 L/kg (Kow method)

Log Koc: 3.846 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.544E-002 L/mol-sec

Kb Half-Life at pH 8: 315.342 days

Kb Half-Life at pH 7: 8.634 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.233 (BCF = 1710 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0764 days (HL = 0.8387 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.523 (BCF = 333.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.527 (BAF = 336.3)

log Kow used: 5.40 (estimated)

Volatilization from Water:

Henry LC: 0.00138 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.174 hours

Half-Life from Model Lake : 149.9 hours (6.244 days)

Removal In Wastewater Treatment:

Total removal: 87.98 percent

Total biodegradation: 0.69 percent

Total sludge adsorption: 83.44 percent

Total to Air: 3.85 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.56 16 1000

Water 12 900 1000

Soil 85.4 1.8e+003 1000

Sediment 1.08 8.1e+003 0

Persistence Time: 728 hr

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