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 Num: 003848-24-6

SMILES : O=C(C(=O)CCC)C

CHEM : 2,3-Hexanedione

MOL FOR: C6 H10 O2

MOL WT : 114.15

------------------------------ 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) = -0.35

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

Boiling Pt (deg C): 162.59 (Adapted Stein & Brown method)

Melting Pt (deg C): -17.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.93 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 390 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 2.113e+005

log Kow used: -0.35 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 10695 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.48E-007 atm-m3/mole (3.52E-002 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: 2.083E-006 atm-m3/mole (2.110E-001 Pa-m3/mole)

VP: 2.93 mm Hg (source: MPBPVP)

WS: 2.11E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.35 (KowWin est)

Log Kaw used: -4.847 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.497

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6932

Biowin2 (Non-Linear Model) : 0.8002

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9469 (weeks )

Biowin4 (Primary Survey Model) : 3.6831 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4722

Biowin6 (MITI Non-Linear Model): 0.5320

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7289

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): 357 Pa (2.68 mm Hg)

Log Koa (Koawin est ): 4.497

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

Mackay model : 8.4E-009

Octanol/air (Koa) model: 7.71E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.03E-007

Mackay model : 6.72E-007

Octanol/air (Koa) model: 6.17E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 4.7735 E-12 cm3/molecule-sec

Half-Life = 2.241 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 26.888 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.87E-007 (Junge-Pankow, Mackay avg)

6.17E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1 L/kg (MCI method)

Log Koc: 0.000 (MCI method)

Koc : 1.875 L/kg (Kow method)

Log Koc: 0.273 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4001 days (HL = 0.03981 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.035 (BCF = 0.922)

Log BAF Arnot-Gobas method (upper trophic) = -0.035 (BAF = 0.922)

log Kow used: -0.35 (estimated)

Volatilization from Water:

Henry LC: 3.48E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1799 hours (74.94 days)

Half-Life from Model Lake : 1.971E+004 hours (821.3 days)

Removal In Wastewater Treatment:

Total removal: 1.87 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.87 53.8 1000

Water 43.1 360 1000

Soil 53.9 720 1000

Sediment 0.0807 3.24e+003 0

Persistence Time: 410 hr

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