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: 69065-16-3

SMILES : CC(=CCc1c(cc(cc1O)C=Cc2c(cc(cc2)O)O)O)C

CHEM :

MOL FOR: C19 H20 O4

MOL WT : 312.37

------------------------------ 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) = 4.96

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

Boiling Pt (deg C): 495.19 (Adapted Stein & Brown method)

Melting Pt (deg C): 210.35 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.64E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 1.15E-009 (Modified Grain method)

Subcooled liquid VP: 8.03E-010 mm Hg (25 deg C, Mod-Grain method)

: 1.07E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.312

log Kow used: 4.96 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.8648 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols, Poly

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

Bond Method : 5.16E-020 atm-m3/mole (5.23E-015 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: 1.536E-012 atm-m3/mole (1.556E-007 Pa-m3/mole)

VP: 8.64E-012 mm Hg (source: MPBPVP)

WS: 2.31 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.96 (KowWin est)

Log Kaw used: -17.676 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 22.636

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1167

Biowin2 (Non-Linear Model) : 0.9418

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6595 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4873 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.0445

Biowin6 (MITI Non-Linear Model): 0.0191

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1803

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): 1.07E-007 Pa (8.03E-010 mm Hg)

Log Koa (Koawin est ): 22.636

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

Mackay model : 28

Octanol/air (Koa) model: 1.06E+010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.999

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 345.0660 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 352.6660 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 22.318 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 21.837 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 55.599998 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 68.199997 E-17 cm3/molecule-sec [Trans-]

Half-Life = 29.681 Min (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 24.197 Min (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.999 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 7.521E+005 L/kg (MCI method)

Log Koc: 5.876 (MCI method)

Koc : 2.168E+004 L/kg (Kow method)

Log Koc: 4.336 (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 = 2.937 (BCF = 865.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6010 days (HL = 0.02506 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.097 (BCF = 12.5)

Log BAF Arnot-Gobas method (upper trophic) = 1.097 (BAF = 12.5)

log Kow used: 4.96 (estimated)

Volatilization from Water:

Henry LC: 5.16E-020 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.005E+016 hours (8.356E+014 days)

Half-Life from Model Lake : 2.188E+017 hours (9.115E+015 days)

Removal In Wastewater Treatment:

Total removal: 76.39 percent

Total biodegradation: 0.67 percent

Total sludge adsorption: 75.73 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 2.94e-010 0.297 1000

Water 2.5 900 1000

Soil 44.8 1.8e+003 1000

Sediment 52.7 8.1e+003 0

Persistence Time: 3.67e+003 hr

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