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CAS Number: 93917-67-0


CHEM : 3-(1,3,3-trimethylcyclohexyl)propyl acetate

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) = 5.44

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

Boiling Pt (deg C): 266.56 (Adapted Stein & Brown method)

Melting Pt (deg C): 54.82 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.8 (Modified Grain method)

Subcooled liquid VP: 0.0113 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 0.7188

log Kow used: 5.44 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.3912 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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: 8.29E-004 atm-m3/mole (8.40E+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: 2.486E-003 atm-m3/mole (2.519E+002 Pa-m3/mole)

VP: 0.006 mm Hg (source: MPBPVP)

WS: 0.719 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.44 (KowWin est)

Log Kaw used: -1.148 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.588

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4461

Biowin2 (Non-Linear Model) : 0.6053

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4149 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4432 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7465

Biowin6 (MITI Non-Linear Model): 0.8245

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3809

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): 1.51 Pa (0.0113 mm Hg)

Log Koa (Koawin est ): 6.588

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

Mackay model : 1.99E-006

Octanol/air (Koa) model: 9.51E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.19E-005

Mackay model : 0.000159

Octanol/air (Koa) model: 7.6E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 10.8604 E-12 cm3/molecule-sec

Half-Life = 0.985 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 11.818 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000116 (Junge-Pankow, Mackay avg)

7.6E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1332 L/kg (MCI method)

Log Koc: 3.124 (MCI method)

Koc : 7388 L/kg (Kow method)

Log Koc: 3.869 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.025E-001 L/mol-sec

Kb Half-Life at pH 8: 78.232 days

Kb Half-Life at pH 7: 2.142 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.257 (BCF = 1806 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3648 days (HL = 0.4317 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.239 (BCF = 173.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.240 (BAF = 173.7)

log Kow used: 5.44 (estimated)

Volatilization from Water:

Henry LC: 0.000829 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.598 hours

Half-Life from Model Lake : 154.5 hours (6.437 days)

Removal In Wastewater Treatment:

Total removal: 88.10 percent

Total biodegradation: 0.71 percent

Total sludge adsorption: 85.10 percent

Total to Air: 2.29 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.88 23.6 1000

Water 11.8 900 1000

Soil 85.4 1.8e+003 1000

Sediment 0.869 8.1e+003 0

Persistence Time: 783 hr

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