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: 000096-22-0

SMILES : O=C(CC)CC

CHEM : 3-Pentanone

MOL FOR: C5 H10 O1

MOL WT : 86.13

------------------------------ 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) = 0.75

Log Kow (Exper. database match) = 0.99

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 95.03 (Adapted Stein & Brown method)

Melting Pt (deg C): -67.65 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 39.9 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 5.32E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -39 deg C

BP (exp database): 101.9 deg C

VP (exp database): 3.77E+01 mm Hg (5.03E+003 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 1.814e+004

log Kow used: 0.99 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 4.59e+004 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & HE,Y (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 33457 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 8.73E-005 atm-m3/mole (8.85E+000 Pa-m3/mole)

Group Method: 7.92E-005 atm-m3/mole (8.02E+000 Pa-m3/mole)

Exper Database: 5.00E-05 atm-m3/mole (5.07E+000 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.493E-004 atm-m3/mole (2.526E+001 Pa-m3/mole)

VP: 39.9 mm Hg (source: MPBPVP)

WS: 1.81E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.99 (exp database)

Log Kaw used: -2.689 (exp database)

Log Koa (KOAWIN v1.10 estimate): 3.679

Log Koa (experimental database): 3.200

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7134

Biowin2 (Non-Linear Model) : 0.7913

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9863 (weeks )

Biowin4 (Primary Survey Model) : 3.7012 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6733

Biowin6 (MITI Non-Linear Model): 0.8545

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3370

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): 5.03E+003 Pa (37.7 mm Hg)

Log Koa (Exp database): 3.200

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

Mackay model : 5.97E-010

Octanol/air (Koa) model: 3.89E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.16E-008

Mackay model : 4.77E-008

Octanol/air (Koa) model: 3.11E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 2.4618 E-12 cm3/molecule-sec

Half-Life = 4.345 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 52.137 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.47E-008 (Junge-Pankow, Mackay avg)

3.11E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8.602 L/kg (MCI method)

Log Koc: 0.935 (MCI method)

Koc : 46.59 L/kg (Kow method)

Log Koc: 1.668 (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) = -1.0952 days (HL = 0.08032 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.223 (BCF = 1.672)

Log BAF Arnot-Gobas method (upper trophic) = 0.223 (BAF = 1.672)

log Kow used: 0.99 (expkow database)

Volatilization from Water:

Henry LC: 5E-005 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 11.81 hours

Half-Life from Model Lake : 206.7 hours (8.613 days)

Removal In Wastewater Treatment:

Total removal: 4.46 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 percent

Total to Air: 2.61 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 9.03 128 1000

Water 38.9 360 1000

Soil 52 720 1000

Sediment 0.0854 3.24e+003 0

Persistence Time: 330 hr

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