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: 66085-00-5


CHEM : Isooctadecanoic acid, monoester with 1,2,3-propanetriol

MOL FOR: C21 H42 O4

MOL WT : 358.57

------------------------------ 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) = 6.54

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

Boiling Pt (deg C): 441.36 (Adapted Stein & Brown method)

Melting Pt (deg C): 158.45 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.79E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 2.38E-008 (Modified Grain method)

Subcooled liquid VP: 4.16E-009 mm Hg (25 deg C, Mod-Grain method)

: 5.55E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.01421

log Kow used: 6.54 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.19504 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.85E-008 atm-m3/mole (3.90E-003 Pa-m3/mole)

Group Method: 1.47E-011 atm-m3/mole (1.49E-006 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: 5.943E-009 atm-m3/mole (6.022E-004 Pa-m3/mole)

VP: 1.79E-010 mm Hg (source: MPBPVP)

WS: 0.0142 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.54 (KowWin est)

Log Kaw used: -5.803 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.343

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0685

Biowin2 (Non-Linear Model) : 0.9857

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8669 (weeks )

Biowin4 (Primary Survey Model) : 3.8183 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0016

Biowin6 (MITI Non-Linear Model): 0.9658

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.1985

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): 5.55E-007 Pa (4.16E-009 mm Hg)

Log Koa (Koawin est ): 12.343

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

Mackay model : 5.41

Octanol/air (Koa) model: 0.541

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.995

Mackay model : 0.998

Octanol/air (Koa) model: 0.977

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 37.8581 E-12 cm3/molecule-sec

Half-Life = 0.283 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.390 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.996 (Junge-Pankow, Mackay avg)

0.977 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 896.9 L/kg (MCI method)

Log Koc: 2.953 (MCI method)

Koc : 4509 L/kg (Kow method)

Log Koc: 3.654 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec

Kb Half-Life at pH 8: 281.632 days

Kb Half-Life at pH 7: 7.711 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.610 (BCF = 407 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8346 days (HL = 0.1464 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.564 (BCF = 36.61)

Log BAF Arnot-Gobas method (upper trophic) = 1.565 (BAF = 36.75)

log Kow used: 6.54 (estimated)

Volatilization from Water:

Henry LC: 3.85E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.88E+004 hours (1200 days)

Half-Life from Model Lake : 3.143E+005 hours (1.31E+004 days)

Removal In Wastewater Treatment:

Total removal: 93.49 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 92.71 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 0.442 6.78 1000

Water 22.2 360 1000

Soil 76.8 720 1000

Sediment 0.609 3.24e+003 0

Persistence Time: 530 hr

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