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: 24851-98-7


CHEM : Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester

MOL FOR: C13 H22 O3

MOL WT : 226.32

------------------------------ 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) = 2.98

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

Boiling Pt (deg C): 309.32 (Adapted Stein & Brown method)

Melting Pt (deg C): 73.64 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00119 (Modified Grain method)

VP (Pa, 25 deg C) : 0.158 (Modified Grain method)

MP (exp database): -10 deg C

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

Water Solubility at 25 deg C (mg/L): 91.72

log Kow used: 2.98 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 280 mg/L ( deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 154.88 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 5.02E-007 atm-m3/mole (5.08E-002 Pa-m3/mole)

Group Method: 5.23E-008 atm-m3/mole (5.30E-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: 3.864E-006 atm-m3/mole (3.915E-001 Pa-m3/mole)

VP: 0.00119 mm Hg (source: MPBPVP)

WS: 91.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.98 (KowWin est)

Log Kaw used: -4.688 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.668

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9292

Biowin2 (Non-Linear Model) : 0.9949

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1151 (weeks )

Biowin4 (Primary Survey Model) : 3.9970 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8126

Biowin6 (MITI Non-Linear Model): 0.8419

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1080

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): 0.159 Pa (0.00119 mm Hg)

Log Koa (Koawin est ): 7.668

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

Mackay model : 1.89E-005

Octanol/air (Koa) model: 1.14E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000682

Mackay model : 0.00151

Octanol/air (Koa) model: 0.000913

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 21.3499 E-12 cm3/molecule-sec

Half-Life = 0.501 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.012 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0011 (Junge-Pankow, Mackay avg)

0.000913 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 151.4 L/kg (MCI method)

Log Koc: 2.180 (MCI method)

Koc : 505.2 L/kg (Kow method)

Log Koc: 2.703 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.784E-002 L/mol-sec

Kb Half-Life at pH 8: 1.231 years

Kb Half-Life at pH 7: 12.311 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.630 (BCF = 42.65 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2807 days (HL = 0.0524 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.250 (BCF = 17.77)

Log BAF Arnot-Gobas method (upper trophic) = 1.250 (BAF = 17.77)

log Kow used: 2.98 (estimated)

Volatilization from Water:

Henry LC: 5.23E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.684E+004 hours (701.8 days)

Half-Life from Model Lake : 1.839E+005 hours (7661 days)

Removal In Wastewater Treatment:

Total removal: 5.53 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.40 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.497 12 1000

Water 22.2 360 1000

Soil 77.1 720 1000

Sediment 0.173 3.24e+003 0

Persistence Time: 578 hr

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