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: 000080-62-6


CHEM : 2-Propenoic acid, 2-methyl-, methyl ester


MOL WT : 100.12

------------------------------ 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) = 1.28

Log Kow (Exper. database match) = 1.38

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 93.93 (Adapted Stein & Brown method)

Melting Pt (deg C): -79.63 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 36.7 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 4.89E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -48 deg C

BP (exp database): 100.5 deg C

VP (exp database): 3.85E+01 mm Hg (5.13E+003 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 7747

log Kow used: 1.38 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1.5e+004 mg/L (25 deg C)

Exper. Ref: NEMEC,JW & KIRSCH,LS (1981)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 21850 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.45E-004 atm-m3/mole (1.47E+001 Pa-m3/mole)

Group Method: 2.94E-004 atm-m3/mole (2.98E+001 Pa-m3/mole)

Exper Database: 3.19E-04 atm-m3/mole (3.23E+001 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: 6.241E-004 atm-m3/mole (6.323E+001 Pa-m3/mole)

VP: 36.7 mm Hg (source: MPBPVP)

WS: 7.75E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.38 (exp database)

Log Kaw used: -1.885 (exp database)

Log Koa (KOAWIN v1.10 estimate): 3.265

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8741

Biowin2 (Non-Linear Model) : 0.9966

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1181 (weeks )

Biowin4 (Primary Survey Model) : 3.9323 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7712

Biowin6 (MITI Non-Linear Model): 0.8982

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7017

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): 5.13E+003 Pa (38.5 mm Hg)

Log Koa (Koawin est ): 3.265

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

Mackay model : 5.84E-010

Octanol/air (Koa) model: 4.52E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.11E-008

Mackay model : 4.68E-008

Octanol/air (Koa) model: 3.61E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 18.3436 E-12 cm3/molecule-sec

Half-Life = 0.583 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.997 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec

Half-Life = 1.007 Days (at 7E11 mol/cm3)

Half-Life = 24.179 Hrs

Fraction sorbed to airborne particulates (phi):

3.39E-008 (Junge-Pankow, Mackay avg)

3.61E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 9.14 L/kg (MCI method)

Log Koc: 0.961 (MCI method)

Koc : 41.96 L/kg (Kow method)

Log Koc: 1.623 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.403E-003 L/mol-sec

Kb Half-Life at pH 8: 6.455 years

Kb Half-Life at pH 7: 64.549 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.578 (BCF = 3.78 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4423 days (HL = 0.03612 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.357 (BCF = 2.274)

Log BAF Arnot-Gobas method (upper trophic) = 0.357 (BAF = 2.274)

log Kow used: 1.38 (expkow database)

Volatilization from Water:

Henry LC: 0.000319 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 2.858 hours

Half-Life from Model Lake : 115.1 hours (4.795 days)

Removal In Wastewater Treatment:

Total removal: 14.55 percent

Total biodegradation: 0.08 percent

Total sludge adsorption: 1.65 percent

Total to Air: 12.82 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.5 7.01 1000

Water 49.2 360 1000

Soil 47.2 720 1000

Sediment 0.109 3.24e+003 0

Persistence Time: 175 hr

Top of Page Home
Copyright © 1980-2021 The Good Scents Company (tgsc) Disclaimer Privacy Policy