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: 053184-67-1


CHEM : Propanoic acid, nonyl ester

MOL FOR: C12 H24 O2

MOL WT : 200.32

------------------------------ 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) = 4.79

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

Boiling Pt (deg C): 247.73 (Adapted Stein & Brown method)

Melting Pt (deg C): 12.58 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0307 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 4.1 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 3.517

log Kow used: 4.79 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.477 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 2.25E-003 atm-m3/mole (2.28E+002 Pa-m3/mole)

Group Method: 2.50E-003 atm-m3/mole (2.54E+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: 2.301E-003 atm-m3/mole (2.331E+002 Pa-m3/mole)

VP: 0.0307 mm Hg (source: MPBPVP)

WS: 3.52 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.79 (KowWin est)

Log Kaw used: -1.036 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.826

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9348

Biowin2 (Non-Linear Model) : 0.9977

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1950 (weeks )

Biowin4 (Primary Survey Model) : 4.0567 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9055

Biowin6 (MITI Non-Linear Model): 0.9566

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7650

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): 3.99 Pa (0.0299 mm Hg)

Log Koa (Koawin est ): 5.826

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

Mackay model : 7.53E-007

Octanol/air (Koa) model: 1.64E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.72E-005

Mackay model : 6.02E-005

Octanol/air (Koa) model: 1.32E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.0893 E-12 cm3/molecule-sec

Half-Life = 0.885 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.617 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.37E-005 (Junge-Pankow, Mackay avg)

1.32E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 711 L/kg (MCI method)

Log Koc: 2.852 (MCI method)

Koc : 3228 L/kg (Kow method)

Log Koc: 3.509 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.856E-002 L/mol-sec

Kb Half-Life at pH 8: 208.057 days

Kb Half-Life at pH 7: 5.696 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.455 (BCF = 28.52 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5962 days (HL = 0.2534 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.024 (BCF = 105.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.024 (BAF = 105.7)

log Kow used: 4.79 (estimated)

Volatilization from Water:

Henry LC: 0.0025 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.776 hours

Half-Life from Model Lake : 138 hours (5.752 days)

Removal In Wastewater Treatment:

Total removal: 79.04 percent

Total biodegradation: 0.47 percent

Total sludge adsorption: 61.13 percent

Total to Air: 17.44 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 4.83 21.2 1000

Water 22.1 360 1000

Soil 72.5 720 1000

Sediment 0.581 3.24e+003 0

Persistence Time: 294 hr

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