The Good Scents Company Information Listings

This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet

CAS Number: 59231-35-5


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

MOL FOR: C19 H38 O2

MOL WT : 298.51

------------------------------ EPI SUMMARY (v4.10) --------------------------

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 v1.68 estimate) = 7.97

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

Boiling Pt (deg C): 321.79 (Adapted Stein & Brown method)

Melting Pt (deg C): 59.86 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000289 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0385 (Modified Grain method)

Subcooled liquid VP: 0.000609 mm Hg (25 deg C, Mod-Grain method)

: 0.0812 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.001946

log Kow used: 7.97 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0080304 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.63E-002 atm-m3/mole (1.65E+003 Pa-m3/mole)

Group Method: 4.88E-002 atm-m3/mole (4.95E+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: 5.833E-002 atm-m3/mole (5.910E+003 Pa-m3/mole)

VP: 0.000289 mm Hg (source: MPBPVP)

WS: 0.00195 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.97 (KowWin est)

Log Kaw used: -0.176 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.146

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5957

Biowin2 (Non-Linear Model) : 0.7551

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4676 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4926 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5813

Biowin6 (MITI Non-Linear Model): 0.6308

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0985

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): 0.0812 Pa (0.000609 mm Hg)

Log Koa (Koawin est ): 8.146

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

Mackay model : 3.69E-005

Octanol/air (Koa) model: 3.44E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00133

Mackay model : 0.00295

Octanol/air (Koa) model: 0.00274

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 18.4105 E-12 cm3/molecule-sec

Half-Life = 0.581 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.972 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00214 (Junge-Pankow, Mackay avg)

0.00274 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.3E+004 L/kg (MCI method)

Log Koc: 4.362 (MCI method)

Koc : 1.853E+005 L/kg (Kow method)

Log Koc: 5.268 (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 v3.01):

Log BCF from regression-based method = 3.051 (BCF = 1124 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3947 days (HL = 2.481 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.702 (BCF = 50.33)

Log BAF Arnot-Gobas method (upper trophic) = 2.682 (BAF = 481.3)

log Kow used: 7.97 (estimated)

Volatilization from Water:

Henry LC: 0.0488 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.784 hours

Half-Life from Model Lake : 164.3 hours (6.847 days)

Removal In Wastewater Treatment:

Total removal: 94.07 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 92.91 percent

Total to Air: 0.39 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.46 13.9 1000

Water 23.3 900 1000

Soil 69.7 1.8e+003 1000

Sediment 5.57 8.1e+003 0

Persistence Time: 642 hr

Top of Page Home
Copyright © 1980-2018 The Good Scents Company (tgsc) Disclaimer Privacy Policy