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: 604-33-1

SMILES : O=C(OC(CCC(C1=CCC2C(C(C(C3)C(CCCC(C)C)C)(CC4)C)C3)(C24)C)C1)CCCCCCCC=

CCC=CCCCCC

CHEM : Cholest-5-en-3-ol (3.beta.)-, 9,12-octadecadienoate, (Z,Z)-

MOL FOR: C45 H76 O2

MOL WT : 649.11

------------------------------ EPI SUMMARY (v4.10) --------------------------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 17.17

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

Boiling Pt (deg C): 635.25 (Adapted Stein & Brown method)

Melting Pt (deg C): 275.78 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.51E-014 (Modified Grain method)

VP (Pa, 25 deg C) : 2.01E-012 (Modified Grain method)

Subcooled liquid VP: 8.78E-012 mm Hg (25 deg C, Mod-Grain method)

: 1.17E-009 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.653e-013

log Kow used: 17.17 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.4911e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 7.84E-001 atm-m3/mole (7.94E+004 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: 7.802E-002 atm-m3/mole (7.905E+003 Pa-m3/mole)

VP: 1.51E-014 mm Hg (source: MPBPVP)

WS: 1.65E-013 mg/L (source: WSKOWWIN)

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

Log Kow used: 17.17 (KowWin est)

Log Kaw used: 1.506 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.664

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3533

Biowin2 (Non-Linear Model) : 0.0234

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.7790 (months )

Biowin4 (Primary Survey Model) : 3.1024 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1534

Biowin6 (MITI Non-Linear Model): 0.0054

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.5280

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 1.17E-009 Pa (8.78E-012 mm Hg)

Log Koa (Koawin est ): 15.664

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

Mackay model : 2.56E+003

Octanol/air (Koa) model: 1.13E+003

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 251.1876 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 266.3876 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.511 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 28.909 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 33.393749 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 47.393749 E-17 cm3/molecule-sec [Trans-]

Half-Life = 0.824 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 0.580 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1E+010 L/kg (MCI method)

Log Koc: 11.129 (MCI method)

Koc : 2.274E+010 L/kg (Kow method)

Log Koc: 10.357 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.477E-002 L/mol-sec

Kb Half-Life at pH 8: 1.487 years

Kb Half-Life at pH 7: 14.869 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) = 4.3937 days (HL = 2.476e+004 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)

Log BAF Arnot-Gobas method (upper trophic) = -0.035 (BAF = 0.9215)

log Kow used: 17.17 (estimated)

Volatilization from Water:

Henry LC: 0.784 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.602 hours

Half-Life from Model Lake : 242 hours (10.08 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 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 0.0131 0.456 1000

Water 13.8 1.44e+003 1000

Soil 86.2 2.88e+003 1000

Sediment 0.0015 1.3e+004 0

Persistence Time: 1.63e+003 hr

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