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: 76656-75-2

SMILES : COc1c(ccc(c1)O)C2COc3cc(cc(c3C2(=O))O)O

CHEM :

MOL FOR: C16 H14 O6

MOL WT : 302.29

------------------------------ 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) = 2.69

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

Boiling Pt (deg C): 484.12 (Adapted Stein & Brown method)

Melting Pt (deg C): 205.18 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.1E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 2.79E-009 (Modified Grain method)

Subcooled liquid VP: 1.69E-009 mm Hg (25 deg C, Mod-Grain method)

: 2.26E-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): 226.7

log Kow used: 2.69 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1288.4 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols, Poly

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

Bond Method : 1.73E-018 atm-m3/mole (1.76E-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: 3.684E-014 atm-m3/mole (3.733E-009 Pa-m3/mole)

VP: 2.1E-011 mm Hg (source: MPBPVP)

WS: 227 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.69 (KowWin est)

Log Kaw used: -16.150 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 18.840

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2764

Biowin2 (Non-Linear Model) : 0.9977

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4867 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5942 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5652

Biowin6 (MITI Non-Linear Model): 0.4656

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2843

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): 2.25E-007 Pa (1.69E-009 mm Hg)

Log Koa (Koawin est ): 18.840

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

Mackay model : 13.3

Octanol/air (Koa) model: 1.7E+006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.998

Mackay model : 0.999

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 228.5620 E-12 cm3/molecule-sec

Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.562 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.998 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1996 L/kg (MCI method)

Log Koc: 3.300 (MCI method)

Koc : 1663 L/kg (Kow method)

Log Koc: 3.221 (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 = 0.859 (BCF = 7.231 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.1910 days (HL = 0.006442 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.601 (BCF = 3.989)

Log BAF Arnot-Gobas method (upper trophic) = 0.601 (BAF = 3.989)

log Kow used: 2.69 (estimated)

Volatilization from Water:

Henry LC: 1.73E-018 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.884E+014 hours (2.452E+013 days)

Half-Life from Model Lake : 6.419E+015 hours (2.675E+014 days)

Removal In Wastewater Treatment:

Total removal: 3.77 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.66 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 9.01e-009 1.12 1000

Water 11.3 900 1000

Soil 87.4 1.8e+003 1000

Sediment 1.28 8.1e+003 0

Persistence Time: 1.86e+003 hr

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