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: 517-23-7

SMILES : O=C(OCC1)C1C(=O)C

CHEM : 2(3H)-Furanone, 3-acetyldihydro-

MOL FOR: C6 H8 O3

MOL WT : 128.13

------------------------------ 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) = -1.45

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

Boiling Pt (deg C): 247.55 (Adapted Stein & Brown method)

Melting Pt (deg C): 12.65 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.031 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 4.14 (Mean VP of Antoine & Grain methods)

MP (exp database): < 25 deg C

BP (exp database): 142 @ 30 mm Hg deg C

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

Water Solubility at 25 deg C (mg/L): 1e+006

log Kow used: -1.45 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 2e+005 mg/L ( deg C)

Exper. Ref: MERCK INDEX (1996)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.0048e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 6.91E-008 atm-m3/mole (7.00E-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: 5.226E-009 atm-m3/mole (5.296E-004 Pa-m3/mole)

VP: 0.031 mm Hg (source: MPBPVP)

WS: 1E+006 mg/L (source: WSKOWWIN)

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

Log Kow used: -1.45 (KowWin est)

Log Kaw used: -5.549 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.099

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8676

Biowin2 (Non-Linear Model) : 0.9920

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0338 (weeks )

Biowin4 (Primary Survey Model) : 3.8696 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8447

Biowin6 (MITI Non-Linear Model): 0.9220

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3359

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): 4.03 Pa (0.0302 mm Hg)

Log Koa (Koawin est ): 4.099

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

Mackay model : 7.45E-007

Octanol/air (Koa) model: 3.08E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.69E-005

Mackay model : 5.96E-005

Octanol/air (Koa) model: 2.47E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 4.5009 E-12 cm3/molecule-sec

Half-Life = 2.376 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 28.517 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.33E-005 (Junge-Pankow, Mackay avg)

2.47E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.351 L/kg (MCI method)

Log Koc: 0.371 (MCI method)

Koc : 1.791 L/kg (Kow method)

Log Koc: 0.253 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.8007 days (HL = 0.001582 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8937)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8937)

log Kow used: -1.45 (estimated)

Volatilization from Water:

Henry LC: 6.91E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9592 hours (399.7 days)

Half-Life from Model Lake : 1.047E+005 hours (4364 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 1.18 57 1000

Water 38.5 360 1000

Soil 60.3 720 1000

Sediment 0.0742 3.24e+003 0

Persistence Time: 508 hr

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