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: 014309-57-0

SMILES : O=C(C=CCCCCC)C

CHEM : 3-Nonen-2-one

MOL FOR: C9 H16 O1

MOL WT : 140.23

------------------------------ 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) = 2.79

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

Boiling Pt (deg C): 190.95 (Adapted Stein & Brown method)

Melting Pt (deg C): -19.64 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.794 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 106 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 349.5

log Kow used: 2.79 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 96.955 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 : 1.27E-004 atm-m3/mole (1.29E+001 Pa-m3/mole)

Group Method: 6.43E-005 atm-m3/mole (6.52E+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: 4.192E-004 atm-m3/mole (4.247E+001 Pa-m3/mole)

VP: 0.794 mm Hg (source: MPBPVP)

WS: 350 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.79 (KowWin est)

Log Kaw used: -2.285 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.075

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7960

Biowin2 (Non-Linear Model) : 0.9174

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1651 (weeks )

Biowin4 (Primary Survey Model) : 3.8923 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6236

Biowin6 (MITI Non-Linear Model): 0.7549

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0758

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): 96.9 Pa (0.727 mm Hg)

Log Koa (Koawin est ): 5.075

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

Mackay model : 3.09E-008

Octanol/air (Koa) model: 2.92E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.12E-006

Mackay model : 2.48E-006

Octanol/air (Koa) model: 2.33E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 56.1530 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 62.9930 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.286 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.038 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):

1.8E-006 (Junge-Pankow, Mackay avg)

2.33E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 90.66 L/kg (MCI method)

Log Koc: 1.957 (MCI method)

Koc : 461.2 L/kg (Kow method)

Log Koc: 2.664 (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 = 1.505 (BCF = 31.97 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4019 days (HL = 0.3963 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.662 (BCF = 45.89)

Log BAF Arnot-Gobas method (upper trophic) = 1.662 (BAF = 45.89)

log Kow used: 2.79 (estimated)

Volatilization from Water:

Henry LC: 6.43E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 11.99 hours

Half-Life from Model Lake : 230.1 hours (9.588 days)

Removal In Wastewater Treatment:

Total removal: 7.37 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.06 percent

Total to Air: 3.21 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.543 3.64 1000

Water 27.1 360 1000

Soil 72.2 720 1000

Sediment 0.149 3.24e+003 0

Persistence Time: 388 hr

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