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: 097593-29-8

SMILES : CCCCCCCC(=O)OCC(O)CO

CHEM : Glycerides, C8-21 and C8-21-unsatd. mono- and di-

MOL FOR: C11 H22 O4

MOL WT : 218.30

------------------------------ 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) = 1.71

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

Boiling Pt (deg C): 331.72 (Adapted Stein & Brown method)

Melting Pt (deg C): 84.79 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.33E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000311 (Modified Grain method)

Subcooled liquid VP: 8.71E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.00116 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1229

log Kow used: 1.71 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 16617 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 2.26E-009 atm-m3/mole (2.29E-004 Pa-m3/mole)

Group Method: 3.88E-013 atm-m3/mole (3.93E-008 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: 5.446E-010 atm-m3/mole (5.518E-005 Pa-m3/mole)

VP: 2.33E-006 mm Hg (source: MPBPVP)

WS: 1.23E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.71 (KowWin est)

Log Kaw used: -7.034 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.744

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2437

Biowin2 (Non-Linear Model) : 0.9997

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4753 (days-weeks )

Biowin4 (Primary Survey Model) : 4.2897 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0738

Biowin6 (MITI Non-Linear Model): 0.9826

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9182

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): 0.00116 Pa (8.71E-006 mm Hg)

Log Koa (Koawin est ): 8.744

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

Mackay model : 0.00258

Octanol/air (Koa) model: 0.000136

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0853

Mackay model : 0.171

Octanol/air (Koa) model: 0.0108

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 23.7360 E-12 cm3/molecule-sec

Half-Life = 0.451 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.407 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.128 (Junge-Pankow, Mackay avg)

0.0108 (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 : 9.604 L/kg (Kow method)

Log Koc: 0.982 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec

Kb Half-Life at pH 8: 128.021 days

Kb Half-Life at pH 7: 3.505 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.792 (BCF = 6.196 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.1749 days (HL = 0.006685 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.240 (BCF = 1.736)

Log BAF Arnot-Gobas method (upper trophic) = 0.240 (BAF = 1.736)

log Kow used: 1.71 (estimated)

Volatilization from Water:

Henry LC: 2.26E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.828E+005 hours (1.595E+004 days)

Half-Life from Model Lake : 4.176E+006 hours (1.74E+005 days)

Removal In Wastewater Treatment:

Total removal: 2.05 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.96 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 0.0779 10.8 1000

Water 28.5 208 1000

Soil 71.4 416 1000

Sediment 0.06 1.87e+003 0

Persistence Time: 403 hr

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