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: 121795-66-2

SMILES : C1C(C(Oc2c1c(cc(c2C(c3cc(c(c(c3)O)O)O)C(Cc4c(cc(cc4O)O)O)OC(=O)c5cc(c

(c(c5)O)O)O)O)O)c6cc(c(c(c6)O)O)O)OC(=O)c7cc(c(c(c7)O)O)O

CHEM :

MOL FOR: C44 H36 O22

MOL WT : 916.76

------------------------------ 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) = 4.36

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

Boiling Pt (deg C): 1328.29 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 2.3E-040 (Modified Grain method)

VP (Pa, 25 deg C) : 3.07E-038 (Modified Grain method)

Subcooled liquid VP: 1.18E-036 mm Hg (25 deg C, Mod-Grain method)

: 1.57E-034 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.0008763

log Kow used: 4.36 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 9.1676e-007 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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: 1.377E-027 atm-m3/mole (1.395E-022 Pa-m3/mole)

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

WS: 0.000876 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) : 2.9241

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1295 (months )

Biowin4 (Primary Survey Model) : 3.5293 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.1194

Biowin6 (MITI Non-Linear Model): 0.0003

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.2621

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): 1.57E-034 Pa (1.18E-036 mm Hg)

Log Koa (): not available

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

Mackay model : 1.91E+028

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 = 231.0117 E-12 cm3/molecule-sec

Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.556 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

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: 11.862 (MCI method)

Koc : 1.253E+006 L/kg (Kow method)

Log Koc: 6.098 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.638E-002 L/mol-sec

Kb Half-Life at pH 8: 1.341 years

Kb Half-Life at pH 7: 13.412 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.542 (BCF = 348.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -12.5576 days (HL = 2.769e-013 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.100 (BCF = 12.59)

Log BAF Arnot-Gobas method (upper trophic) = 1.100 (BAF = 12.59)

log Kow used: 4.36 (estimated)

Volatilization from Water:

Henry LC: 3.17E-037 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 5.599E+033 hours (2.333E+032 days)

Half-Life from Model Lake : 6.108E+034 hours (2.545E+033 days)

Removal In Wastewater Treatment:

Total removal: 48.51 percent

Total biodegradation: 0.46 percent

Total sludge adsorption: 48.05 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 0.0104 1.11 1000

Water 1.28 1.44e+003 1000

Soil 30 2.88e+003 1000

Sediment 68.7 1.3e+004 0

Persistence Time: 4.82e+003 hr

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