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CAS Num: 059219-71-5


CHEM : Hexanoic acid, 3,5,5-trimethyl-, 3,5,5-trimethylhexyl ester

MOL FOR: C18 H36 O2

MOL WT : 284.49

------------------------------ 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) = 7.37

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

Boiling Pt (deg C): 293.44 (Adapted Stein & Brown method)

Melting Pt (deg C): 47.15 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00173 (Modified Grain method)

VP (Pa, 25 deg C) : 0.231 (Modified Grain method)

Subcooled liquid VP: 0.00276 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 0.007668

log Kow used: 7.37 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.064866 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.23E-002 atm-m3/mole (1.25E+003 Pa-m3/mole)

Group Method: 4.15E-002 atm-m3/mole (4.21E+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: 8.445E-002 atm-m3/mole (8.557E+003 Pa-m3/mole)

VP: 0.00173 mm Hg (source: MPBPVP)

WS: 0.00767 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.37 (KowWin est)

Log Kaw used: -0.299 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.669

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4184

Biowin2 (Non-Linear Model) : 0.4018

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2865 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3594 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4938

Biowin6 (MITI Non-Linear Model): 0.4159

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4989

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): 0.368 Pa (0.00276 mm Hg)

Log Koa (Koawin est ): 7.669

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

Mackay model : 8.15E-006

Octanol/air (Koa) model: 1.15E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000294

Mackay model : 0.000652

Octanol/air (Koa) model: 0.000916

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 13.6417 E-12 cm3/molecule-sec

Half-Life = 0.784 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.409 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000473 (Junge-Pankow, Mackay avg)

0.000916 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8640 L/kg (MCI method)

Log Koc: 3.936 (MCI method)

Koc : 8.631E+004 L/kg (Kow method)

Log Koc: 4.936 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.430E-002 L/mol-sec

Kb Half-Life at pH 8: 1.536 years

Kb Half-Life at pH 7: 15.360 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.943 (BCF = 8760 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3406 days (HL = 2.191 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.184 (BCF = 152.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.847 (BAF = 703.9)

log Kow used: 7.37 (estimated)

Volatilization from Water:

Henry LC: 0.0415 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.745 hours

Half-Life from Model Lake : 160.5 hours (6.686 days)

Removal In Wastewater Treatment:

Total removal: 94.15 percent

Total biodegradation: 0.76 percent

Total sludge adsorption: 92.11 percent

Total to Air: 1.27 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.4 18.8 1000

Water 26.3 900 1000

Soil 64.2 1.8e+003 1000

Sediment 6.11 8.1e+003 0

Persistence Time: 433 hr

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