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: 000139-45-7

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

CHEM : 1,2,3-Propanetriol, tripropanoate

MOL FOR: C12 H20 O6

MOL WT : 260.29

------------------------------ 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) = 1.84

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

Boiling Pt (deg C): 288.37 (Adapted Stein & Brown method)

Melting Pt (deg C): -5.73 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00361 (Modified Grain method)

VP (Pa, 25 deg C) : 0.481 (Modified Grain method)

BP (exp database): 175-176 @ 20 mm Hg deg C

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

Water Solubility at 25 deg C (mg/L): 560.2

log Kow used: 1.84 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 3070 mg/L (37 deg C)

Exper. Ref: FUNASAKI,N ET AL. (1976)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1638.7 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 4.10E-009 atm-m3/mole (4.15E-004 Pa-m3/mole)

Group Method: 1.44E-010 atm-m3/mole (1.46E-005 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: 2.207E-006 atm-m3/mole (2.236E-001 Pa-m3/mole)

VP: 0.00361 mm Hg (source: MPBPVP)

WS: 560 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.84 (KowWin est)

Log Kaw used: -6.776 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.616

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1462

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0446 (weeks )

Biowin4 (Primary Survey Model) : 4.1591 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.1666

Biowin6 (MITI Non-Linear Model): 0.9885

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0770

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): 0.481 Pa (0.00361 mm Hg)

Log Koa (Koawin est ): 8.616

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

Mackay model : 6.23E-006

Octanol/air (Koa) model: 0.000101

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000225

Mackay model : 0.000498

Octanol/air (Koa) model: 0.00805

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.7427 E-12 cm3/molecule-sec

Half-Life = 1.098 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.174 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000362 (Junge-Pankow, Mackay avg)

0.00805 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 282.7 L/kg (MCI method)

Log Koc: 2.451 (MCI method)

Koc : 64.81 L/kg (Kow method)

Log Koc: 1.812 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 5.210E-001 L/mol-sec

Kb Half-Life at pH 8: 15.397 days

Kb Half-Life at pH 7: 153.967 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.879 (BCF = 7.561 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -3.2567 days (HL = 0.0005537 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.285 (BCF = 1.93)

Log BAF Arnot-Gobas method (upper trophic) = 0.285 (BAF = 1.93)

log Kow used: 1.84 (estimated)

Volatilization from Water:

Henry LC: 1.44E-010 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 6.56E+006 hours (2.733E+005 days)

Half-Life from Model Lake : 7.156E+007 hours (2.982E+006 days)

Removal In Wastewater Treatment:

Total removal: 2.12 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.03 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 0.00255 26.4 1000

Water 17.3 360 1000

Soil 82.5 720 1000

Sediment 0.215 3.24e+003 0

Persistence Time: 769 hr

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