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: 106-34-3

SMILES : O=C1C=CC(c2cc(ccc2O)O)(C=C1)O

CHEM : 2,5-Cyclohexadiene-1,4-dione, compd. with 1,4-benzenediol (1:1)

MOL FOR: C12 H10 O4

MOL WT : 218.21

------------------------------ 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) = 0.16

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

Boiling Pt (deg C): 394.89 (Adapted Stein & Brown method)

Melting Pt (deg C): 163.50 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.08E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 1.08E-006 (Modified Grain method)

MP (exp database): 171 deg C

Subcooled liquid VP: 2.61E-007 mm Hg (25 deg C, Mod-Grain method)

: 3.48E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.185e+005

log Kow used: 0.16 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 4060 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.3805e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

Benzyl Alcohols

Quinone/Hydroquinone

Vinyl/Allyl Alcohols

Phenols, Poly

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

Bond Method : 3.59E-019 atm-m3/mole (3.64E-014 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: 7.284E-015 atm-m3/mole (7.380E-010 Pa-m3/mole)

VP: 8.08E-009 mm Hg (source: MPBPVP)

WS: 3.19E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.16 (KowWin est)

Log Kaw used: -16.833 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.993

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6982

Biowin2 (Non-Linear Model) : 0.3896

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5951 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4366 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4262

Biowin6 (MITI Non-Linear Model): 0.2516

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3090

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): 3.48E-005 Pa (2.61E-007 mm Hg)

Log Koa (Koawin est ): 16.993

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

Mackay model : 0.0862

Octanol/air (Koa) model: 2.42E+004

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.757

Mackay model : 0.873

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 73.5275 E-12 cm3/molecule-sec

Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.746 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec

Half-Life = 3.274 Days (at 7E11 mol/cm3)

Half-Life = 78.583 Hrs

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.815 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 74.98 L/kg (MCI method)

Log Koc: 1.875 (MCI method)

Koc : 13.53 L/kg (Kow method)

Log Koc: 1.131 (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) = -2.7059 days (HL = 0.001969 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.036 (BCF = 0.9205)

Log BAF Arnot-Gobas method (upper trophic) = -0.036 (BAF = 0.9205)

log Kow used: 0.16 (estimated)

Volatilization from Water:

Henry LC: 3.59E-019 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.409E+015 hours (1.004E+014 days)

Half-Life from Model Lake : 2.628E+016 hours (1.095E+015 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 1.82e-011 3.34 1000

Water 18.8 900 1000

Soil 81.1 1.8e+003 1000

Sediment 0.103 8.1e+003 0

Persistence Time: 1.55e+003 hr

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