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: 006975-60-6

SMILES : O=C(Cc(occ1)c1)C

CHEM : 2-Propanone, 1-(2-furanyl)-


MOL WT : 124.14

------------------------------ 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) = 0.84

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

Boiling Pt (deg C): 174.56 (Adapted Stein & Brown method)

Melting Pt (deg C): -5.28 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.828 (Modified Grain method)

VP (Pa, 25 deg C) : 110 (Modified Grain method)

MP (exp database): 29 deg C

BP (exp database): 179.5 deg C

Subcooled liquid VP: 0.899 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1.848e+004

log Kow used: 0.84 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 22947 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Benzyl Ketones

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

Bond Method : 3.99E-006 atm-m3/mole (4.04E-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: 7.319E-006 atm-m3/mole (7.416E-001 Pa-m3/mole)

VP: 0.828 mm Hg (source: MPBPVP)

WS: 1.85E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.84 (KowWin est)

Log Kaw used: -3.787 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.627

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7499

Biowin2 (Non-Linear Model) : 0.7974

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8275 (weeks )

Biowin4 (Primary Survey Model) : 3.5779 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4299

Biowin6 (MITI Non-Linear Model): 0.5076

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0435

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): 120 Pa (0.899 mm Hg)

Log Koa (Koawin est ): 4.627

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

Mackay model : 2.5E-008

Octanol/air (Koa) model: 1.04E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.04E-007

Mackay model : 2E-006

Octanol/air (Koa) model: 8.32E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 101.4389 E-12 cm3/molecule-sec

Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.265 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.45E-006 (Junge-Pankow, Mackay avg)

8.32E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 50.81 L/kg (MCI method)

Log Koc: 1.706 (MCI method)

Koc : 38.49 L/kg (Kow method)

Log Koc: 1.585 (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) = -1.2478 days (HL = 0.05652 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.146 (BCF = 1.398)

Log BAF Arnot-Gobas method (upper trophic) = 0.146 (BAF = 1.398)

log Kow used: 0.84 (estimated)

Volatilization from Water:

Henry LC: 3.99E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 164.6 hours (6.86 days)

Half-Life from Model Lake : 1889 hours (78.72 days)

Removal In Wastewater Treatment:

Total removal: 2.10 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.78 percent

Total to Air: 0.23 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.296 2.53 1000

Water 30.9 360 1000

Soil 68.7 720 1000

Sediment 0.121 3.24e+003 0

Persistence Time: 416 hr

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