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: 5298-13-5


CHEM : (4E)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one

MOL FOR: C13 H18 O1

MOL WT : 190.29

------------------------------ 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) = 4.21

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

Boiling Pt (deg C): 280.67 (Adapted Stein & Brown method)

Melting Pt (deg C): 65.70 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00393 (Modified Grain method)

VP (Pa, 25 deg C) : 0.525 (Modified Grain method)

Subcooled liquid VP: 0.00947 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 12.48

log Kow used: 4.21 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 18.117 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

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

Bond Method : 1.25E-004 atm-m3/mole (1.26E+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: 7.885E-005 atm-m3/mole (7.989E+000 Pa-m3/mole)

VP: 0.00393 mm Hg (source: MPBPVP)

WS: 12.5 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.21 (KowWin est)

Log Kaw used: -2.292 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.502

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5883

Biowin2 (Non-Linear Model) : 0.4935

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8424 (weeks )

Biowin4 (Primary Survey Model) : 3.6666 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3775

Biowin6 (MITI Non-Linear Model): 0.2130

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.9402

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): 1.26 Pa (0.00947 mm Hg)

Log Koa (Koawin est ): 6.502

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

Mackay model : 2.38E-006

Octanol/air (Koa) model: 7.8E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.58E-005

Mackay model : 0.00019

Octanol/air (Koa) model: 6.24E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 229.4467 E-12 cm3/molecule-sec

Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.559 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):

0.000138 (Junge-Pankow, Mackay avg)

6.24E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 697.9 L/kg (MCI method)

Log Koc: 2.844 (MCI method)

Koc : 2814 L/kg (Kow method)

Log Koc: 3.449 (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 = 2.444 (BCF = 277.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2961 days (HL = 1.977 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.744 (BCF = 555.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.746 (BAF = 557)

log Kow used: 4.21 (estimated)

Volatilization from Water:

Henry LC: 0.000125 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.869 hours

Half-Life from Model Lake : 201.5 hours (8.396 days)

Removal In Wastewater Treatment:

Total removal: 43.13 percent

Total biodegradation: 0.39 percent

Total sludge adsorption: 39.26 percent

Total to Air: 3.48 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.126 0.888 1000

Water 21.2 360 1000

Soil 78.1 720 1000

Sediment 0.55 3.24e+003 0

Persistence Time: 423 hr

Top of Page Home
Copyright © 1980-2018 The Good Scents Company (tgsc) Disclaimer Privacy Policy