BT

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 Num: 001117-55-1

SMILES : O=C(OCCCCCC)CCCCCCC

CHEM : Octanoic acid, hexyl ester

MOL FOR: C14 H28 O2

MOL WT : 228.38

------------------------------ 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) = 5.78

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

Boiling Pt (deg C): 281.15 (Adapted Stein & Brown method)

Melting Pt (deg C): 25.16 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00701 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 0.935 (Mean VP of Antoine & Grain methods)

MP (exp database): -27 deg C

BP (exp database): 275 deg C

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

Water Solubility at 25 deg C (mg/L): 0.3631

log Kow used: 5.78 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.4304 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 3.96E-003 atm-m3/mole (4.01E+002 Pa-m3/mole)

Group Method: 4.99E-003 atm-m3/mole (5.06E+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: 5.801E-003 atm-m3/mole (5.878E+002 Pa-m3/mole)

VP: 0.00701 mm Hg (source: MPBPVP)

WS: 0.363 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.78 (KowWin est)

Log Kaw used: -0.791 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.571

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0299

Biowin2 (Non-Linear Model) : 0.9995

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4314 (days-weeks )

Biowin4 (Primary Survey Model) : 4.2853 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9208

Biowin6 (MITI Non-Linear Model): 0.9586

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4992

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): 0.971 Pa (0.00728 mm Hg)

Log Koa (Koawin est ): 6.571

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

Mackay model : 3.09E-006

Octanol/air (Koa) model: 9.14E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000112

Mackay model : 0.000247

Octanol/air (Koa) model: 7.31E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.7178 E-12 cm3/molecule-sec

Half-Life = 0.727 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.721 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000179 (Junge-Pankow, Mackay avg)

7.31E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2361 L/kg (MCI method)

Log Koc: 3.373 (MCI method)

Koc : 1.139E+004 L/kg (Kow method)

Log Koc: 4.057 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 5.317E-002 L/mol-sec

Kb Half-Life at pH 8: 150.863 days

Kb Half-Life at pH 7: 4.130 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.103 (BCF = 126.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2838 days (HL = 0.5203 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.293 (BCF = 196.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.297 (BAF = 198)

log Kow used: 5.78 (estimated)

Volatilization from Water:

Henry LC: 0.00499 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.719 hours

Half-Life from Model Lake : 145.5 hours (6.061 days)

Removal In Wastewater Treatment:

Total removal: 92.09 percent

Total biodegradation: 0.69 percent

Total sludge adsorption: 86.01 percent

Total to Air: 5.39 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 4.49 17.4 1000

Water 22.1 208 1000

Soil 72.3 416 1000

Sediment 1.07 1.87e+003 0

Persistence Time: 227 hr

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