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: 000111-12-6

SMILES : O=C(OC)C#CCCCCC

CHEM : 2-Octynoic acid, methyl ester

MOL FOR: C9 H14 O2

MOL WT : 154.21

------------------------------ 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) = 2.60

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

Boiling Pt (deg C): 205.31 (Adapted Stein & Brown method)

Melting Pt (deg C): 26.30 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.138 (Modified Grain method)

VP (Pa, 25 deg C) : 18.4 (Modified Grain method)

BP (exp database): 217-220 deg C

Subcooled liquid VP: 0.142 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 433.9

log Kow used: 2.60 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 453.53 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.01E-004 atm-m3/mole (1.02E+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: 6.453E-005 atm-m3/mole (6.539E+000 Pa-m3/mole)

VP: 0.138 mm Hg (source: MPBPVP)

WS: 434 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.60 (KowWin est)

Log Kaw used: -2.384 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.984

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9567

Biowin2 (Non-Linear Model) : 0.9988

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2969 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1233 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7956

Biowin6 (MITI Non-Linear Model): 0.9069

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6350

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): 18.9 Pa (0.142 mm Hg)

Log Koa (Koawin est ): 4.984

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

Mackay model : 1.58E-007

Octanol/air (Koa) model: 2.37E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.72E-006

Mackay model : 1.27E-005

Octanol/air (Koa) model: 1.89E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.9586 E-12 cm3/molecule-sec

Half-Life = 0.715 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.580 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec

Half-Life = 382.000 Days (at 7E11 mol/cm3)

Fraction sorbed to airborne particulates (phi):

9.2E-006 (Junge-Pankow, Mackay avg)

1.89E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 117.5 L/kg (MCI method)

Log Koc: 2.070 (MCI method)

Koc : 198.4 L/kg (Kow method)

Log Koc: 2.298 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 5.042E-001 L/mol-sec

Kb Half-Life at pH 8: 15.910 days

Kb Half-Life at pH 7: 159.104 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.385 (BCF = 24.28 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2716 days (HL = 0.05351 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.138 (BCF = 13.75)

Log BAF Arnot-Gobas method (upper trophic) = 1.138 (BAF = 13.75)

log Kow used: 2.60 (estimated)

Volatilization from Water:

Henry LC: 0.000101 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.466 hours

Half-Life from Model Lake : 196.5 hours (8.187 days)

Removal In Wastewater Treatment:

Total removal: 8.15 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.20 percent

Total to Air: 4.85 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.18 17.1 1000

Water 27.3 208 1000

Soil 69.4 416 1000

Sediment 0.151 1.87e+003 0

Persistence Time: 254 hr

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