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: 091078-92-1

SMILES : CCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC

CHEM : BABASSU OIL

MOL FOR: C47 H88 O6

MOL WT : 749.22

------------------------------ 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) = 18.81

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

Boiling Pt (deg C): 706.05 (Adapted Stein & Brown method)

Melting Pt (deg C): 303.52 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.84E-017 (Modified Grain method)

VP (Pa, 25 deg C) : 1.18E-014 (Modified Grain method)

Subcooled liquid VP: 1.15E-013 mm Hg (25 deg C, Mod-Grain method)

: 1.53E-011 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.421e-015

log Kow used: 18.81 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.4922e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 7.30E-005 atm-m3/mole (7.40E+000 Pa-m3/mole)

Group Method: 6.74E-006 atm-m3/mole (6.83E-001 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: 6.133E-002 atm-m3/mole (6.214E+003 Pa-m3/mole)

VP: 8.84E-017 mm Hg (source: MPBPVP)

WS: 1.42E-015 mg/L (source: WSKOWWIN)

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

Log Kow used: 18.81 (KowWin est)

Log Kaw used: -2.525 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 21.335

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2387

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8591 (weeks )

Biowin4 (Primary Survey Model) : 4.2609 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.3552

Biowin6 (MITI Non-Linear Model): 0.9898

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8345

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): 1.53E-011 Pa (1.15E-013 mm Hg)

Log Koa (Koawin est ): 21.335

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

Mackay model : 1.96E+005

Octanol/air (Koa) model: 5.31E+008

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 = 111.6519 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 119.2519 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.150 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.076 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.375 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: 11.574 (MCI method)

Koc : 1.579E+011 L/kg (Kow method)

Log Koc: 11.198 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.455E-001 L/mol-sec

Kb Half-Life at pH 8: 55.135 days

Kb Half-Life at pH 7: 1.510 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

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

Log Biotransformation Half-life (HL) = 1.8044 days (HL = 63.74 days)

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

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

log Kow used: 18.81 (estimated)

Volatilization from Water:

Henry LC: 6.74E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 240.6 hours (10.02 days)

Half-Life from Model Lake : 2854 hours (118.9 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 0.105 1.1 1000

Water 24.1 360 1000

Soil 75.8 720 1000

Sediment 2.2e-005 3.24e+003 0

Persistence Time: 475 hr

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