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: 535-17-1

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

CHEM : 2-acetyloxypropanoic acid

MOL FOR: C5 H8 O4

MOL WT : 132.12

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 0.04

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

Boiling Pt (deg C): 220.33 (Adapted Stein & Brown method)

Melting Pt (deg C): 30.29 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.108 (Modified Grain method)

VP (Pa, 25 deg C) : 14.4 (Modified Grain method)

Subcooled liquid VP: 0.12 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 2.05e+005

log Kow used: 0.04 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 9.0291e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters-acid

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

Bond Method : 1.23E-008 atm-m3/mole (1.24E-003 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: 9.159E-008 atm-m3/mole (9.280E-003 Pa-m3/mole)

VP: 0.108 mm Hg (source: MPBPVP)

WS: 2.05E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.04 (KowWin est)

Log Kaw used: -6.299 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.339

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9315

Biowin2 (Non-Linear Model) : 0.9971

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4120 (days-weeks )

Biowin4 (Primary Survey Model) : 4.2717 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7941

Biowin6 (MITI Non-Linear Model): 0.9030

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8697

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): 16 Pa (0.12 mm Hg)

Log Koa (Koawin est ): 6.339

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

Mackay model : 1.88E-007

Octanol/air (Koa) model: 5.36E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.77E-006

Mackay model : 1.5E-005

Octanol/air (Koa) model: 4.29E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 3.0574 E-12 cm3/molecule-sec

Half-Life = 3.498 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 41.980 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.09E-005 (Junge-Pankow, Mackay avg)

4.29E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1 L/kg (MCI method)

Log Koc: 0.000 (MCI method)

Koc : 1.295 L/kg (Kow method)

Log Koc: 0.112 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 9.082E-002 L/mol-sec

Kb Half-Life at pH 8: 88.325 days

Kb Half-Life at pH 7: 2.418 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.9433 days (HL = 0.0114 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.032 (BCF = 0.9299)

Log BAF Arnot-Gobas method (upper trophic) = -0.032 (BAF = 0.9299)

log Kow used: 0.04 (estimated)

Volatilization from Water:

Henry LC: 1.23E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.471E+004 hours (2280 days)

Half-Life from Model Lake : 5.97E+005 hours (2.487E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.407 84 1000

Water 33.9 208 1000

Soil 65.6 416 1000

Sediment 0.0599 1.87e+003 0

Persistence Time: 379 hr

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