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: 30462-35-2

SMILES : C1C(C(Oc2cc(cc(c21)O)O)C3=Cc4c(c(c(cc4C5C(Cc6c(cc(cc6O5)O)O)OC(=O)c7c

c(c(c(c7)O)O)O)O)O)C(=O)C(=C3)O)OC(=O)c8cc(c(c(c8)O)O)O

CHEM :

MOL FOR: C43 H32 O20

MOL WT : 868.72

------------------------------ 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) = 5.08

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

Boiling Pt (deg C): 1249.60 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 3.77E-039 (Modified Grain method)

VP (Pa, 25 deg C) : 5.03E-037 (Modified Grain method)

Subcooled liquid VP: 1.93E-035 mm Hg (25 deg C, Mod-Grain method)

: 2.58E-033 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.0004517

log Kow used: 5.08 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8.6872e-007 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Vinyl/Allyl Ketones

Vinyl/Allyl Ethers

Vinyl/Allyl 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]:

HLC: 2.531E-027 atm-m3/mole (2.564E-022 Pa-m3/mole)

VP: 1E-030 mm Hg (source: MPBPVP)

WS: 0.000452 mg/L (source: WSKOWWIN)

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) : 2.6108

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1079 (months )

Biowin4 (Primary Survey Model) : 3.6530 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2577

Biowin6 (MITI Non-Linear Model): 0.0014

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.1473

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): 2.57E-033 Pa (1.93E-035 mm Hg)

Log Koa (): not available

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

Mackay model : 1.17E+027

Octanol/air (Koa) model: not available

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: not available

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 333.6214 E-12 cm3/molecule-sec

Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 23.083 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 63.180000 E-17 cm3/molecule-sec

Half-Life = 0.018 Days (at 7E11 mol/cm3)

Half-Life = 26.120 Min

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 : 3.7E+008 L/kg (MCI method)

Log Koc: 8.568 (MCI method)

Koc : 3.177E+005 L/kg (Kow method)

Log Koc: 5.502 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.177E-002 L/mol-sec

Kb Half-Life at pH 8: 252.495 days

Kb Half-Life at pH 7: 6.913 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.432 (BCF = 270.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -8.5717 days (HL = 2.681e-009 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.095 (BCF = 12.44)

Log BAF Arnot-Gobas method (upper trophic) = 1.095 (BAF = 12.44)

log Kow used: 5.08 (estimated)

Volatilization from Water:

Henry LC: 9.54E-036 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 1.809E+032 hours (7.537E+030 days)

Half-Life from Model Lake : 1.973E+033 hours (8.222E+031 days)

Removal In Wastewater Treatment:

Total removal: 80.08 percent

Total biodegradation: 0.69 percent

Total sludge adsorption: 79.39 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 0.00276 0.278 1000

Water 1.3 1.44e+003 1000

Soil 29.4 2.88e+003 1000

Sediment 69.3 1.3e+004 0

Persistence Time: 4.76e+003 hr

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