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: 143838-79-3

SMILES : CC(=CCCC(=CCCC(=CCOC1C(C(C(CO1)OC2C(C(C(CO2)O)O)OC(=O)C)OC(=O)C)OC(=O

)C)C)C)C

CHEM :

MOL FOR: C31 H48 O12

MOL WT : 612.72

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 3.41

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

Boiling Pt (deg C): 648.17 (Adapted Stein & Brown method)

Melting Pt (deg C): 274.72 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.63E-018 (Modified Grain method)

VP (Pa, 25 deg C) : 2.18E-016 (Modified Grain method)

Subcooled liquid VP: 9.23E-016 mm Hg (25 deg C, Mod-Grain method)

: 1.23E-013 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.1627

log Kow used: 3.41 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 364.75 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Vinyl/Allyl Ethers

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

Bond Method : 9.90E-022 atm-m3/mole (1.00E-016 Pa-m3/mole)

Group Method: 3.08E-028 atm-m3/mole (3.12E-023 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: 8.077E-018 atm-m3/mole (8.184E-013 Pa-m3/mole)

VP: 1.63E-018 mm Hg (source: MPBPVP)

WS: 0.163 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.41 (KowWin est)

Log Kaw used: -19.393 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 22.803

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.0936

Biowin2 (Non-Linear Model) : 0.0071

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5510 (weeks-months)

Biowin4 (Primary Survey Model) : 3.8706 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6562

Biowin6 (MITI Non-Linear Model): 0.0117

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0161

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): 1.23E-013 Pa (9.23E-016 mm Hg)

Log Koa (Koawin est ): 22.803

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

Mackay model : 2.44E+007

Octanol/air (Koa) model: 1.56E+010

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 = 355.9627 E-12 cm3/molecule-sec

Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 21.635 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec

Half-Life = 0.009 Days (at 7E11 mol/cm3)

Half-Life = 12.793 Min

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 : 284.4 L/kg (MCI method)

Log Koc: 2.454 (MCI method)

Koc : 31.25 L/kg (Kow method)

Log Koc: 1.495 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.845E-001 L/mol-sec

Kb Half-Life at pH 8: 43.491 days

Kb Half-Life at pH 7: 1.191 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.916 (BCF = 82.48 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.0852 days (HL = 0.008219 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.812 (BCF = 6.484)

Log BAF Arnot-Gobas method (upper trophic) = 0.812 (BAF = 6.484)

log Kow used: 3.41 (estimated)

Volatilization from Water:

Henry LC: 9.9E-022 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.464E+018 hours (6.1E+016 days)

Half-Life from Model Lake : 1.597E+019 hours (6.654E+017 days)

Removal In Wastewater Treatment:

Total removal: 11.14 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 10.97 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 1.44e-005 0.165 1000

Water 13.6 900 1000

Soil 86.2 1.8e+003 1000

Sediment 0.219 8.1e+003 0

Persistence Time: 1.75e+003 hr

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