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: 20962-70-3

SMILES : CC(=O)C(C(=O)OCC)CC(=C)C

CHEM : 4-Pentenoic acid, 2-acetyl-4-methyl-, ethyl ester

MOL FOR: C10 H16 O3

MOL WT : 184.24

------------------------------ 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) = 1.61

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

Boiling Pt (deg C): 229.72 (Adapted Stein & Brown method)

Melting Pt (deg C): 5.66 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0793 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 10.6 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 2225

log Kow used: 1.61 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5459.6 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 4.28E-007 atm-m3/mole (4.34E-002 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: 8.640E-006 atm-m3/mole (8.754E-001 Pa-m3/mole)

VP: 0.0793 mm Hg (source: MPBPVP)

WS: 2.23E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.61 (KowWin est)

Log Kaw used: -4.757 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.367

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8408

Biowin2 (Non-Linear Model) : 0.9823

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9098 (weeks )

Biowin4 (Primary Survey Model) : 3.7887 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6873

Biowin6 (MITI Non-Linear Model): 0.7959

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1164

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): 9.97 Pa (0.0748 mm Hg)

Log Koa (Koawin est ): 6.367

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

Mackay model : 3.01E-007

Octanol/air (Koa) model: 5.71E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.09E-005

Mackay model : 2.41E-005

Octanol/air (Koa) model: 4.57E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 57.4971 E-12 cm3/molecule-sec

Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.232 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

1.75E-005 (Junge-Pankow, Mackay avg)

4.57E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 19.68 L/kg (MCI method)

Log Koc: 1.294 (MCI method)

Koc : 88.24 L/kg (Kow method)

Log Koc: 1.946 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.371E-002 L/mol-sec

Kb Half-Life at pH 8: 183.520 days

Kb Half-Life at pH 7: 5.024 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.728 (BCF = 5.34 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6659 days (HL = 0.02158 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.405 (BCF = 2.542)

Log BAF Arnot-Gobas method (upper trophic) = 0.405 (BAF = 2.542)

log Kow used: 1.61 (estimated)

Volatilization from Water:

Henry LC: 4.28E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1858 hours (77.42 days)

Half-Life from Model Lake : 2.038E+004 hours (849.4 days)

Removal In Wastewater Treatment:

Total removal: 2.03 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.92 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.432 3.74 1000

Water 35.7 360 1000

Soil 63.8 720 1000

Sediment 0.0948 3.24e+003 0

Persistence Time: 399 hr

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