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: 000108-84-9


CHEM : 2-Pentanol, 4-methyl-, acetate

MOL FOR: C8 H16 O2

MOL WT : 144.22

------------------------------ 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) = 2.68

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

Boiling Pt (deg C): 143.81 (Adapted Stein & Brown method)

Melting Pt (deg C): -55.30 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.5 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 600 (Mean VP of Antoine & Grain methods)

MP (exp database): -64 deg C

BP (exp database): 147.5 deg C

VP (exp database): 4.00E+00 mm Hg (5.33E+002 Pa) at 20 deg C

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

Water Solubility at 25 deg C (mg/L): 412.1

log Kow used: 2.68 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 1300 mg/L (20 deg C)

Exper. Ref: RIDDICK,JA ET AL. (1986)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1273 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 7.23E-004 atm-m3/mole (7.33E+001 Pa-m3/mole)

Group Method: 1.25E-003 atm-m3/mole (1.27E+002 Pa-m3/mole)

Exper Database: 5.84E-04 atm-m3/mole (5.92E+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: 2.072E-003 atm-m3/mole (2.100E+002 Pa-m3/mole)

VP: 4.5 mm Hg (source: MPBPVP)

WS: 412 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.68 (KowWin est)

Log Kaw used: -1.622 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.302

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8531

Biowin2 (Non-Linear Model) : 0.9936

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0207 (weeks )

Biowin4 (Primary Survey Model) : 3.8686 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5766

Biowin6 (MITI Non-Linear Model): 0.7533

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3839

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): 533 Pa (4 mm Hg)

Log Koa (Koawin est ): 4.302

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

Mackay model : 5.62E-009

Octanol/air (Koa) model: 4.92E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.03E-007

Mackay model : 4.5E-007

Octanol/air (Koa) model: 3.94E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.1612 E-12 cm3/molecule-sec

Half-Life = 1.311 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.727 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.27E-007 (Junge-Pankow, Mackay avg)

3.94E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 45.6 L/kg (MCI method)

Log Koc: 1.659 (MCI method)

Koc : 219.7 L/kg (Kow method)

Log Koc: 2.342 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec

Kb Half-Life at pH 8: 7.829 years

Kb Half-Life at pH 7: 78.287 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.436 (BCF = 27.31 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2211 days (HL = 0.0601 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.202 (BCF = 15.94)

Log BAF Arnot-Gobas method (upper trophic) = 1.202 (BAF = 15.94)

log Kow used: 2.68 (estimated)

Volatilization from Water:

Henry LC: 0.000584 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 2.429 hours

Half-Life from Model Lake : 127.2 hours (5.3 days)

Removal In Wastewater Treatment:

Total removal: 23.08 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 3.15 percent

Total to Air: 19.84 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 9.75 31.5 1000

Water 35.7 360 1000

Soil 54.4 720 1000

Sediment 0.133 3.24e+003 0

Persistence Time: 213 hr

Top of Page Home
Copyright © 1980-2021 The Good Scents Company (tgsc) Disclaimer Privacy Policy