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: 000499-44-5


CHEM : 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)-

MOL FOR: C10 H12 O2

MOL WT : 164.21

------------------------------ 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) = 1.83

Log Kow (Exper. database match) = 1.89

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 303.71 (Adapted Stein & Brown method)

Melting Pt (deg C): 71.22 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.9E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0052 (Modified Grain method)

Subcooled liquid VP: 0.000106 mm Hg (25 deg C, Mod-Grain method)

: 0.0142 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1592

log Kow used: 1.89 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1200 mg/L (25 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8.3432 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Alcohols

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

Bond Method : 2.98E-005 atm-m3/mole (3.02E+000 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: 5.293E-009 atm-m3/mole (5.363E-004 Pa-m3/mole)

VP: 3.9E-005 mm Hg (source: MPBPVP)

WS: 1.59E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.89 (exp database)

Log Kaw used: -2.914 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.804

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8349

Biowin2 (Non-Linear Model) : 0.7928

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9738 (weeks )

Biowin4 (Primary Survey Model) : 3.7181 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4774

Biowin6 (MITI Non-Linear Model): 0.4197

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0421

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): 0.0141 Pa (0.000106 mm Hg)

Log Koa (Koawin est ): 4.804

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

Mackay model : 0.000212

Octanol/air (Koa) model: 1.56E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00761

Mackay model : 0.0167

Octanol/air (Koa) model: 1.25E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 84.7923 E-12 cm3/molecule-sec

Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.514 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 5.440000 E-17 cm3/molecule-sec

Half-Life = 0.211 Days (at 7E11 mol/cm3)

Half-Life = 5.056 Hrs

Fraction sorbed to airborne particulates (phi):

0.0122 (Junge-Pankow, Mackay avg)

1.25E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 11.94 L/kg (MCI method)

Log Koc: 1.077 (MCI method)

Koc : 56.84 L/kg (Kow method)

Log Koc: 1.755 (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 = 0.914 (BCF = 8.204 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9245 days (HL = 0.119 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.841 (BCF = 6.939)

Log BAF Arnot-Gobas method (upper trophic) = 0.841 (BAF = 6.939)

log Kow used: 1.89 (expkow database)

Volatilization from Water:

Henry LC: 2.98E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 26.48 hours (1.104 days)

Half-Life from Model Lake : 396.4 hours (16.52 days)

Removal In Wastewater Treatment:

Total removal: 3.73 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.03 percent

Total to Air: 1.60 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.342 1.89 1000

Water 39.5 360 1000

Soil 60 720 1000

Sediment 0.0923 3.24e+003 0

Persistence Time: 331 hr

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