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: 624-47-5

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

CHEM : 1,2,3-PROPANETRIOL 1-PROPANOATE

MOL FOR: C6 H12 O4

MOL WT : 148.16

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = -0.75

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

Boiling Pt (deg C): 257.51 (Adapted Stein & Brown method)

Melting Pt (deg C): 34.95 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000977 (Modified Grain method)

VP (Pa, 25 deg C) : 0.13 (Modified Grain method)

Subcooled liquid VP: 0.0012 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 3.38e+005

log Kow used: -0.75 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 5.49E-010 atm-m3/mole (5.56E-005 Pa-m3/mole)

Group Method: 6.89E-014 atm-m3/mole (6.99E-009 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: 5.635E-010 atm-m3/mole (5.710E-005 Pa-m3/mole)

VP: 0.000977 mm Hg (source: MPBPVP)

WS: 3.38E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.75 (KowWin est)

Log Kaw used: -7.649 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.899

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1687

Biowin2 (Non-Linear Model) : 0.9993

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3319 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1218 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0354

Biowin6 (MITI Non-Linear Model): 0.9804

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.1060

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): 0.16 Pa (0.0012 mm Hg)

Log Koa (Koawin est ): 6.899

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

Mackay model : 1.87E-005

Octanol/air (Koa) model: 1.95E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000677

Mackay model : 0.0015

Octanol/air (Koa) model: 0.000156

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.8684 E-12 cm3/molecule-sec

Half-Life = 0.634 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.609 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00109 (Junge-Pankow, Mackay avg)

0.000156 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 0.4186 L/kg (Kow method)

Log Koc: -0.378 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.020E-001 L/mol-sec

Kb Half-Life at pH 8: 78.647 days

Kb Half-Life at pH 7: 2.153 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

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

Log Biotransformation Half-life (HL) = -2.9048 days (HL = 0.001245 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8964)

Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8964)

log Kow used: -0.75 (estimated)

Volatilization from Water:

Henry LC: 5.49E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.298E+006 hours (5.409E+004 days)

Half-Life from Model Lake : 1.416E+007 hours (5.9E+005 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 0.018 15.2 1000

Water 28.2 208 1000

Soil 71.7 416 1000

Sediment 0.0593 1.87e+003 0

Persistence Time: 412 hr

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