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: 107937-15-5

SMILES : CC(=O)OC0COC(=O)c2cc(c(c(c2c3c(c(c(cc3C(=O)OC0C4C5C(C6=C(C7c8c(c(c(cc

8C(=O)O4)O)O)OC7(C(C6(=O))(O)O)O)C(=O)O5)c9c(cc(c%10c9OC(C(C%10)O)c1c

c(c(cc1)O)O)O)O)O)O)O)O)O)O

CHEM :

MOL FOR: C51 H38 O29

MOL WT : 1114.85

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

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

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

Physical Property Inputs:

------------------------------ EPI SUMMARY (v3.20) --------------------------

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 2.93

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

Boiling Pt (deg C): 1698.56 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0 (Modified Grain method)

VP (Pa, 25 deg C) : 0 (Modified Grain method)

Subcooled liquid VP: 0 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 4.906e-005

log Kow used: 2.93 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.1149e-006 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Vinyl/Allyl Ketones

Ketone alcohols

Phenols, Poly

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

Bond Method : Incomplete

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]:

not available

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

Can Not Estimate (can not calculate HenryLC)

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 2.7029

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.4856 (recalcitrant)

Biowin4 (Primary Survey Model) : 3.6094 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7443

Biowin6 (MITI Non-Linear Model): 0.0056

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.1707

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

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

Insufficient Data Available.

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 290.2635 E-12 cm3/molecule-sec

Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 26.531 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec

Half-Life = 0.155 Days (at 7E11 mol/cm3)

Half-Life = 3.720 Hrs

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

not available (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: 11.316 (MCI method)

Koc : 7967 L/kg (Kow method)

Log Koc: 3.901 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 9.082E-002 L/mol-sec

Kb Half-Life at pH 8: 88.325 days

Kb Half-Life at pH 7: 2.418 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.603 (BCF = 40.13 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -13.4498 days (HL = 3.55e-014 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.634 (BCF = 4.305)

Log BAF Arnot-Gobas method (upper trophic) = 0.634 (BAF = 4.305)

log Kow used: 2.93 (estimated)

Volatilization from Water:

Henry LC: 2.99E-011 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 6.538E+007 hours (2.724E+006 days)

Half-Life from Model Lake : 7.133E+008 hours (2.972E+007 days)

Removal In Wastewater Treatment:

Total removal: 5.14 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.02 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 0.00304 0.715 1000

Water 0.695 4.32e+003 1000

Soil 39.2 8.64e+003 1000

Sediment 60.1 3.89e+004 0

Persistence Time: 1.09e+004 hr

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