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CAS Number: 108766-16-1


CHEM : (5-methyl-2-propan-2-ylcyclohexyl) 3-hydroxybutanoate

MOL FOR: C14 H26 O3

MOL WT : 242.36

------------------------------ 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) = 3.83

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

Boiling Pt (deg C): 312.08 (Adapted Stein & Brown method)

Melting Pt (deg C): 57.50 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.1E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00413 (Modified Grain method)

Subcooled liquid VP: 6.2E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00827 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 45.17

log Kow used: 3.83 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 225.66 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 6.38E-008 atm-m3/mole (6.46E-003 Pa-m3/mole)

Group Method: 3.15E-008 atm-m3/mole (3.19E-003 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: 2.189E-007 atm-m3/mole (2.218E-002 Pa-m3/mole)

VP: 3.1E-005 mm Hg (source: MPBPVP)

WS: 45.2 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.83 (KowWin est)

Log Kaw used: -5.584 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.414

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9651

Biowin2 (Non-Linear Model) : 0.9915

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9638 (weeks )

Biowin4 (Primary Survey Model) : 3.8565 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5422

Biowin6 (MITI Non-Linear Model): 0.4033

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2750

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.00827 Pa (6.2E-005 mm Hg)

Log Koa (Koawin est ): 9.414

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

Mackay model : 0.000363

Octanol/air (Koa) model: 0.000637

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0129

Mackay model : 0.0282

Octanol/air (Koa) model: 0.0485

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 27.3835 E-12 cm3/molecule-sec

Half-Life = 0.391 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.687 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0206 (Junge-Pankow, Mackay avg)

0.0485 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 126.3 L/kg (MCI method)

Log Koc: 2.102 (MCI method)

Koc : 368.6 L/kg (Kow method)

Log Koc: 2.567 (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 = 2.194 (BCF = 156.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8547 days (HL = 0.1397 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.742 (BCF = 55.23)

Log BAF Arnot-Gobas method (upper trophic) = 1.742 (BAF = 55.23)

log Kow used: 3.83 (estimated)

Volatilization from Water:

Henry LC: 3.15E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.894E+004 hours (1206 days)

Half-Life from Model Lake : 3.158E+005 hours (1.316E+004 days)

Removal In Wastewater Treatment:

Total removal: 22.95 percent

Total biodegradation: 0.26 percent

Total sludge adsorption: 22.69 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.344 9.37 1000

Water 22.1 360 1000

Soil 77.4 720 1000

Sediment 0.151 3.24e+003 0

Persistence Time: 595 hr

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