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: 093805-72-2



MOL FOR: C11 H14 O4

MOL WT : 210.23

------------------------------ 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) = 2.26

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

Boiling Pt (deg C): 309.78 (Adapted Stein & Brown method)

Melting Pt (deg C): 83.43 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00032 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0427 (Modified Grain method)

Subcooled liquid VP: 0.00116 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 454.5

log Kow used: 2.26 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6616 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Vinyl/Allyl Ketones

Vinyl/Allyl Ethers

Vinyl/Allyl Esters

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

Bond Method : 1.65E-006 atm-m3/mole (1.68E-001 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: 1.948E-007 atm-m3/mole (1.973E-002 Pa-m3/mole)

VP: 0.00032 mm Hg (source: MPBPVP)

WS: 455 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.26 (KowWin est)

Log Kaw used: -4.171 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.431

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4811

Biowin2 (Non-Linear Model) : 0.5549

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8436 (weeks )

Biowin4 (Primary Survey Model) : 3.7414 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7111

Biowin6 (MITI Non-Linear Model): 0.7337

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1306

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): 0.155 Pa (0.00116 mm Hg)

Log Koa (Koawin est ): 6.431

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

Mackay model : 1.94E-005

Octanol/air (Koa) model: 6.62E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0007

Mackay model : 0.00155

Octanol/air (Koa) model: 5.3E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 52.5535 E-12 cm3/molecule-sec

Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.442 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec

Half-Life = 0.873 Days (at 7E11 mol/cm3)

Half-Life = 20.955 Hrs

Fraction sorbed to airborne particulates (phi):

0.00112 (Junge-Pankow, Mackay avg)

5.3E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 11.16 L/kg (MCI method)

Log Koc: 1.048 (MCI method)

Koc : 163.9 L/kg (Kow method)

Log Koc: 2.215 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 8.128E-002 L/mol-sec

Kb Half-Life at pH 8: 98.692 days

Kb Half-Life at pH 7: 2.702 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.159 (BCF = 14.41 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5847 days (HL = 0.02602 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.789 (BCF = 6.146)

Log BAF Arnot-Gobas method (upper trophic) = 0.789 (BAF = 6.146)

log Kow used: 2.26 (estimated)

Volatilization from Water:

Henry LC: 1.65E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 516 hours (21.5 days)

Half-Life from Model Lake : 5750 hours (239.6 days)

Removal In Wastewater Treatment:

Total removal: 2.66 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.47 percent

Total to Air: 0.09 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.511 3.96 1000

Water 39.4 360 1000

Soil 60 720 1000

Sediment 0.0906 3.24e+003 0

Persistence Time: 374 hr

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