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: 33429-83-3

SMILES : COc1ccc(cc1O)C2=C(C(=O)c3c(cc(cc3O2)O)O)OC

CHEM :

MOL FOR: C17 H14 O7

MOL WT : 330.30

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 1.96

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

Boiling Pt (deg C): 510.67 (Adapted Stein & Brown method)

Melting Pt (deg C): 217.58 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.49E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 3.32E-010 (Modified Grain method)

Subcooled liquid VP: 2.82E-010 mm Hg (25 deg C, Mod-Grain method)

: 3.76E-008 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 655.3

log Kow used: 1.96 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2128.1 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Ethers

Phenols, Poly

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

Bond Method : 1.99E-018 atm-m3/mole (2.02E-013 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: 1.651E-015 atm-m3/mole (1.673E-010 Pa-m3/mole)

VP: 2.49E-012 mm Hg (source: MPBPVP)

WS: 655 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.96 (KowWin est)

Log Kaw used: -16.090 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 18.050

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8610

Biowin2 (Non-Linear Model) : 0.8400

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4910 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6125 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4738

Biowin6 (MITI Non-Linear Model): 0.1775

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1488

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): 3.76E-008 Pa (2.82E-010 mm Hg)

Log Koa (Koawin est ): 18.050

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

Mackay model : 79.8

Octanol/air (Koa) model: 2.75E+005

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 = 252.1292 E-12 cm3/molecule-sec

Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.509 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 52.500000 E-17 cm3/molecule-sec

Half-Life = 0.022 Days (at 7E11 mol/cm3)

Half-Life = 31.433 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 : 837.8 L/kg (MCI method)

Log Koc: 2.923 (MCI method)

Koc : 532.9 L/kg (Kow method)

Log Koc: 2.727 (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 = 0.375 (BCF = 2.372 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.0778 days (HL = 0.008361 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.370 (BCF = 2.346)

Log BAF Arnot-Gobas method (upper trophic) = 0.370 (BAF = 2.346)

log Kow used: 1.96 (estimated)

Volatilization from Water:

Henry LC: 1.99E-018 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.347E+014 hours (2.228E+013 days)

Half-Life from Model Lake : 5.833E+015 hours (2.43E+014 days)

Removal In Wastewater Treatment:

Total removal: 2.21 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.12 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 6.71e-008 0.346 1000

Water 11.9 900 1000

Soil 87.5 1.8e+003 1000

Sediment 0.554 8.1e+003 0

Persistence Time: 1.82e+003 hr

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