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: 22860-72-6

SMILES : COc1c(c(c2c(c1)OC(=CC2(=O))c3cc(c(cc3)O)O)O)OC4C(C(C(C(O4)CO)O)O)O

CHEM :

MOL FOR: C22 H22 O12

MOL WT : 478.41

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

Physical Property Inputs:

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

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

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

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = -0.34

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

Boiling Pt (deg C): 738.70 (Adapted Stein & Brown method)

Melting Pt (deg C): 324.10 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.8E-023 (Modified Grain method)

VP (Pa, 25 deg C) : 7.73E-021 (Modified Grain method)

Subcooled liquid VP: 1.38E-019 mm Hg (25 deg C, Mod-Grain method)

: 1.84E-017 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 7263

log Kow used: -0.34 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Ethers

Phenols, Poly

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

Bond Method : 6.47E-031 atm-m3/mole (6.55E-026 Pa-m3/mole)

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: 5.027E-027 atm-m3/mole (5.093E-022 Pa-m3/mole)

VP: 5.8E-023 mm Hg (source: MPBPVP)

WS: 7.26E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.34 (KowWin est)

Log Kaw used: -28.578 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 28.238

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.5573

Biowin2 (Non-Linear Model) : 0.9981

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7455 (weeks-months)

Biowin4 (Primary Survey Model) : 3.9938 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9821

Biowin6 (MITI Non-Linear Model): 0.3103

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.1826

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): 1.84E-017 Pa (1.38E-019 mm Hg)

Log Koa (Koawin est ): 28.238

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

Mackay model : 1.63E+011

Octanol/air (Koa) model: 4.25E+015

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 = 293.7004 E-12 cm3/molecule-sec

Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 26.221 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec

Half-Life = 0.109 Days (at 7E11 mol/cm3)

Half-Life = 2.619 Hrs

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 : 545.2 L/kg (MCI method)

Log Koc: 2.737 (MCI method)

Koc : 4.281 L/kg (Kow method)

Log Koc: 0.632 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

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

Log Biotransformation Half-life (HL) = -3.8047 days (HL = 0.0001568 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.045 (BCF = 0.9019)

Log BAF Arnot-Gobas method (upper trophic) = -0.045 (BAF = 0.9019)

log Kow used: -0.34 (estimated)

Volatilization from Water:

Henry LC: 6.47E-031 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.979E+027 hours (8.247E+025 days)

Half-Life from Model Lake : 2.159E+028 hours (8.997E+026 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 8.39e-011 0.655 1000

Water 12.4 900 1000

Soil 87.2 1.8e+003 1000

Sediment 0.374 8.1e+003 0

Persistence Time: 1.8e+003 hr

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