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: 3744-02-3

SMILES : O=C(C)CC(=C)C

CHEM : 4-PENTEN-2-ONE, 4-METHYL-

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) = 1.16

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

Boiling Pt (deg C): 110.63 (Adapted Stein & Brown method)

Melting Pt (deg C): -65.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 15.7 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.1E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -72.6 deg C

BP (exp database): 124.2 deg C

VP (exp database): 1.51E+01 mm Hg (2.01E+003 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 1.214e+004

log Kow used: 1.16 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 18824 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 : 1.02E-004 atm-m3/mole (1.03E+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: 1.670E-004 atm-m3/mole (1.692E+001 Pa-m3/mole)

VP: 15.7 mm Hg (source: MPBPVP)

WS: 1.21E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.16 (KowWin est)

Log Kaw used: -2.380 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.540

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7077

Biowin2 (Non-Linear Model) : 0.7617

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9598 (weeks )

Biowin4 (Primary Survey Model) : 3.6839 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6005

Biowin6 (MITI Non-Linear Model): 0.7410

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1640

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): 2.01E+003 Pa (15.1 mm Hg)

Log Koa (Koawin est ): 3.540

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

Mackay model : 1.49E-009

Octanol/air (Koa) model: 8.51E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.38E-008

Mackay model : 1.19E-007

Octanol/air (Koa) model: 6.81E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 52.3385 E-12 cm3/molecule-sec

Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.452 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

8.65E-008 (Junge-Pankow, Mackay avg)

6.81E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 12.6 L/kg (MCI method)

Log Koc: 1.100 (MCI method)

Koc : 57.85 L/kg (Kow method)

Log Koc: 1.762 (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 = 0.431 (BCF = 2.698 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9008 days (HL = 0.1257 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.332 (BCF = 2.147)

Log BAF Arnot-Gobas method (upper trophic) = 0.332 (BAF = 2.147)

log Kow used: 1.16 (estimated)

Volatilization from Water:

Henry LC: 0.000102 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.698 hours

Half-Life from Model Lake : 156.1 hours (6.506 days)

Removal In Wastewater Treatment:

Total removal: 6.80 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.73 percent

Total to Air: 4.97 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.1 4.04 1000

Water 40.7 360 1000

Soil 58.1 720 1000

Sediment 0.0962 3.24e+003 0

Persistence Time: 267 hr

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