BT

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: 539-70-8

SMILES : CC(=CC(=O)CC(=C)C=C)C

CHEM :

MOL FOR: C10 H14 O1

MOL WT : 150.22

------------------------------ EPI SUMMARY (v4.11) --------------------------

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 v1.68 estimate) = 3.12

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

Boiling Pt (deg C): 197.10 (Adapted Stein & Brown method)

Melting Pt (deg C): -27.93 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.594 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 79.2 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 165.2

log Kow used: 3.12 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 87.21 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ketones

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

Bond Method : 1.06E-004 atm-m3/mole (1.08E+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: 7.107E-004 atm-m3/mole (7.201E+001 Pa-m3/mole)

VP: 0.594 mm Hg (source: MPBPVP)

WS: 165 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.12 (KowWin est)

Log Kaw used: -2.363 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.483

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6829

Biowin2 (Non-Linear Model) : 0.6041

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8447 (weeks )

Biowin4 (Primary Survey Model) : 3.6088 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4703

Biowin6 (MITI Non-Linear Model): 0.4162

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1301

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): 72.7 Pa (0.545 mm Hg)

Log Koa (Koawin est ): 5.483

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

Mackay model : 4.13E-008

Octanol/air (Koa) model: 7.46E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.49E-006

Mackay model : 3.3E-006

Octanol/air (Koa) model: 5.97E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 184.1825 E-12 cm3/molecule-sec

Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.697 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 8.793750 E-17 cm3/molecule-sec

Half-Life = 0.130 Days (at 7E11 mol/cm3)

Half-Life = 3.128 Hrs

Fraction sorbed to airborne particulates (phi):

2.4E-006 (Junge-Pankow, Mackay avg)

5.97E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 128 L/kg (MCI method)

Log Koc: 2.107 (MCI method)

Koc : 702.2 L/kg (Kow method)

Log Koc: 2.846 (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 v3.01):

Log BCF from regression-based method = 1.723 (BCF = 52.83 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0372 days (HL = 0.9179 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.007 (BCF = 101.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.007 (BAF = 101.6)

log Kow used: 3.12 (estimated)

Volatilization from Water:

Henry LC: 0.000106 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.02 hours

Half-Life from Model Lake : 190.3 hours (7.928 days)

Removal In Wastewater Treatment:

Total removal: 11.52 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 6.53 percent

Total to Air: 4.86 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.161 0.964 1000

Water 25.3 360 1000

Soil 74.3 720 1000

Sediment 0.175 3.24e+003 0

Persistence Time: 380 hr

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