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: 51200-86-3

SMILES : CC1=C(CC(CC1(=O))C(=C)C)O

CHEM : 3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

MOL FOR: C10 H14 O2

MOL WT : 166.22

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 2.18

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

Boiling Pt (deg C): 298.02 (Adapted Stein & Brown method)

Melting Pt (deg C): 68.08 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.03E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00804 (Modified Grain method)

Subcooled liquid VP: 0.000153 mm Hg (25 deg C, Mod-Grain method)

: 0.0204 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 879.2

log Kow used: 2.18 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 149.56 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 : 2.24E-008 atm-m3/mole (2.27E-003 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: 1.500E-008 atm-m3/mole (1.520E-003 Pa-m3/mole)

VP: 6.03E-005 mm Hg (source: MPBPVP)

WS: 879 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.18 (KowWin est)

Log Kaw used: -6.038 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.218

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8340

Biowin2 (Non-Linear Model) : 0.7880

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9693 (weeks )

Biowin4 (Primary Survey Model) : 3.7151 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5616

Biowin6 (MITI Non-Linear Model): 0.5010

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0702

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): 0.0204 Pa (0.000153 mm Hg)

Log Koa (Koawin est ): 8.218

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

Mackay model : 0.000147

Octanol/air (Koa) model: 4.06E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00528

Mackay model : 0.0116

Octanol/air (Koa) model: 0.00323

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 162.1286 E-12 cm3/molecule-sec

Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.792 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec

Half-Life = 0.133 Days (at 7E11 mol/cm3)

Half-Life = 3.200 Hrs

Fraction sorbed to airborne particulates (phi):

0.00846 (Junge-Pankow, Mackay avg)

0.00323 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10.72 L/kg (MCI method)

Log Koc: 1.030 (MCI method)

Koc : 82.24 L/kg (Kow method)

Log Koc: 1.915 (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 = 1.106 (BCF = 12.76 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6416 days (HL = 0.2282 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.134 (BCF = 13.61)

Log BAF Arnot-Gobas method (upper trophic) = 1.134 (BAF = 13.61)

log Kow used: 2.18 (estimated)

Volatilization from Water:

Henry LC: 2.24E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.37E+004 hours (1404 days)

Half-Life from Model Lake : 3.677E+005 hours (1.532E+004 days)

Removal In Wastewater Treatment:

Total removal: 2.45 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.35 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 0.105 1.06 1000

Water 37.2 360 1000

Soil 62.6 720 1000

Sediment 0.0849 3.24e+003 0

Persistence Time: 419 hr

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