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: 21293-29-8


CHEM : 2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexe

n-1-yl)-3-methyl-, [S-(Z,E)]- (9CI)

MOL FOR: C15 H20 O4

MOL WT : 264.32

------------------------------ EPI SUMMARY (v4.00) --------------------------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 2.38

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

Boiling Pt (deg C): 408.31 (Adapted Stein & Brown method)

Melting Pt (deg C): 162.88 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.35E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 5.8E-007 (Modified Grain method)

MP (exp database): 160 deg C

Subcooled liquid VP: 1.05E-007 mm Hg (25 deg C, Mod-Grain method)

: 1.41E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1472

log Kow used: 2.38 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 775.07 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones-acid

Vinyl/Allyl Alcohols-acid

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

Bond Method : 2.94E-014 atm-m3/mole (2.98E-009 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.028E-012 atm-m3/mole (1.041E-007 Pa-m3/mole)

VP: 4.35E-009 mm Hg (source: MPBPVP)

WS: 1.47E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.38 (KowWin est)

Log Kaw used: -11.920 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.300

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3334

Biowin2 (Non-Linear Model) : 0.0180

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5329 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5229 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4060

Biowin6 (MITI Non-Linear Model): 0.1289

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.7699

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): 1.4E-005 Pa (1.05E-007 mm Hg)

Log Koa (Koawin est ): 14.300

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

Mackay model : 0.214

Octanol/air (Koa) model: 49

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.886

Mackay model : 0.945

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 146.8382 E-12 cm3/molecule-sec

Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.874 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 6.402500 E-17 cm3/molecule-sec

Half-Life = 0.179 Days (at 7E11 mol/cm3)

Half-Life = 4.296 Hrs

Fraction sorbed to airborne particulates (phi):

0.915 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10.04 L/kg (MCI method)

Log Koc: 1.002 (MCI method)

Koc : 18.04 L/kg (Kow method)

Log Koc: 1.256 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4086 days (HL = 0.3903 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.340 (BCF = 21.87)

Log BAF Arnot-Gobas method (upper trophic) = 1.340 (BAF = 21.87)

log Kow used: 2.38 (estimated)

Volatilization from Water:

Henry LC: 2.94E-014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.238E+010 hours (1.349E+009 days)

Half-Life from Model Lake : 3.532E+011 hours (1.472E+010 days)

Removal In Wastewater Treatment:

Total removal: 2.80 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.70 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 3.47e-006 1.24 1000

Water 35 900 1000

Soil 65 1.8e+003 1000

Sediment 0.0835 8.1e+003 0

Persistence Time: 1.15e+003 hr

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