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: 7779-54-6

SMILES : CCCCCCC(=O)CCOC(=O)C

CHEM : 3-oxononyl acetate

MOL FOR: C11 H20 O3

MOL WT : 200.28

------------------------------ EPI SUMMARY (v4.10) --------------------------

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 v1.68 estimate) = 2.25

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

Boiling Pt (deg C): 264.11 (Adapted Stein & Brown method)

Melting Pt (deg C): 36.69 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0101 (Modified Grain method)

VP (Pa, 25 deg C) : 1.34 (Modified Grain method)

Subcooled liquid VP: 0.0128 mm Hg (25 deg C, Mod-Grain method)

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

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 520.3

log Kow used: 2.25 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 604.78 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 6.46E-007 atm-m3/mole (6.54E-002 Pa-m3/mole)

Group Method: 1.17E-007 atm-m3/mole (1.19E-002 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: 5.116E-006 atm-m3/mole (5.183E-001 Pa-m3/mole)

VP: 0.0101 mm Hg (source: MPBPVP)

WS: 520 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.25 (KowWin est)

Log Kaw used: -4.578 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.828

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9416

Biowin2 (Non-Linear Model) : 0.9964

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1726 (weeks )

Biowin4 (Primary Survey Model) : 4.0346 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9245

Biowin6 (MITI Non-Linear Model): 0.9556

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3211

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): 1.71 Pa (0.0128 mm Hg)

Log Koa (Koawin est ): 6.828

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

Mackay model : 1.76E-006

Octanol/air (Koa) model: 1.65E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.35E-005

Mackay model : 0.000141

Octanol/air (Koa) model: 0.000132

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.2161 E-12 cm3/molecule-sec

Half-Life = 0.660 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.915 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000102 (Junge-Pankow, Mackay avg)

0.000132 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 44.43 L/kg (MCI method)

Log Koc: 1.648 (MCI method)

Koc : 199.4 L/kg (Kow method)

Log Koc: 2.300 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 2.103E-001 L/mol-sec

Kb Half-Life at pH 8: 38.140 days

Kb Half-Life at pH 7: 1.044 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.153 (BCF = 14.22 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6054 days (HL = 0.02481 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.772 (BCF = 5.913)

Log BAF Arnot-Gobas method (upper trophic) = 0.772 (BAF = 5.913)

log Kow used: 2.25 (estimated)

Volatilization from Water:

Henry LC: 1.17E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 7083 hours (295.1 days)

Half-Life from Model Lake : 7.739E+004 hours (3225 days)

Removal In Wastewater Treatment:

Total removal: 2.56 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.46 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.884 15.8 1000

Water 27.7 360 1000

Soil 71.3 720 1000

Sediment 0.102 3.24e+003 0

Persistence Time: 507 hr

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