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: 763-93-9

SMILES : O=C(C)C=CCC

CHEM : 3-HEXEN-2-ONE

MOL FOR: C6 H10 O1

MOL WT : 98.15

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 1.31

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

Boiling Pt (deg C): 125.92 (Adapted Stein & Brown method)

Melting Pt (deg C): -55.53 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.96 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.06E+003 (Mean VP of Antoine & Grain methods)

BP (exp database): 140 deg C

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

Water Solubility at 25 deg C (mg/L): 8974

log Kow used: 1.31 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2771.2 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

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

Bond Method : 5.44E-005 atm-m3/mole (5.51E+000 Pa-m3/mole)

Group Method: 2.28E-005 atm-m3/mole (2.31E+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: 1.146E-004 atm-m3/mole (1.161E+001 Pa-m3/mole)

VP: 7.96 mm Hg (source: MPBPVP)

WS: 8.97E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.31 (KowWin est)

Log Kaw used: -2.653 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.963

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8161

Biowin2 (Non-Linear Model) : 0.9528

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2581 (days-weeks )

Biowin4 (Primary Survey Model) : 3.9530 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6005

Biowin6 (MITI Non-Linear Model): 0.7410

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1537

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): 980 Pa (7.35 mm Hg)

Log Koa (Koawin est ): 3.963

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

Mackay model : 3.06E-009

Octanol/air (Koa) model: 2.25E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.11E-007

Mackay model : 2.45E-007

Octanol/air (Koa) model: 1.8E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 51.9633 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 58.8033 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.470 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.183 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.535625 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 3.071250 E-17 cm3/molecule-sec [Trans-]

Half-Life = 17.911 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 8.955 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

1.78E-007 (Junge-Pankow, Mackay avg)

1.8E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 14.98 L/kg (MCI method)

Log Koc: 1.175 (MCI method)

Koc : 70.03 L/kg (Kow method)

Log Koc: 1.845 (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 = 0.533 (BCF = 3.409 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8194 days (HL = 0.1516 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.435 (BCF = 2.723)

Log BAF Arnot-Gobas method (upper trophic) = 0.435 (BAF = 2.723)

log Kow used: 1.31 (estimated)

Volatilization from Water:

Henry LC: 2.28E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 26.45 hours (1.102 days)

Half-Life from Model Lake : 371.6 hours (15.48 days)

Removal In Wastewater Treatment:

Total removal: 3.15 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.82 percent

Total to Air: 1.24 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.858 3.87 1000

Water 36.4 208 1000

Soil 62.6 416 1000

Sediment 0.0834 1.87e+003 0

Persistence Time: 236 hr

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