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: 1013-69-0

SMILES : O(C(=CC1(=O))C)c(cc(c2)O)c1c2O


MOL FOR: C10 H8 O4

MOL WT : 192.17

------------------------------ 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) = 2.11

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

Boiling Pt (deg C): 356.97 (Adapted Stein & Brown method)

Melting Pt (deg C): 139.50 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.89E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 6.51E-005 (Modified Grain method)

Subcooled liquid VP: 6.98E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000931 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2887

log Kow used: 2.11 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 37063 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 : 1.72E-011 atm-m3/mole (1.75E-006 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: 4.283E-011 atm-m3/mole (4.340E-006 Pa-m3/mole)

VP: 4.89E-007 mm Hg (source: MPBPVP)

WS: 2.89E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.11 (KowWin est)

Log Kaw used: -9.153 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.263

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0264

Biowin2 (Non-Linear Model) : 0.9800

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8067 (weeks )

Biowin4 (Primary Survey Model) : 3.7048 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6049

Biowin6 (MITI Non-Linear Model): 0.5985

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4397

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.000931 Pa (6.98E-006 mm Hg)

Log Koa (Koawin est ): 11.263

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

Mackay model : 0.00322

Octanol/air (Koa) model: 0.045

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.104

Mackay model : 0.205

Octanol/air (Koa) model: 0.783

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 230.8310 E-12 cm3/molecule-sec

Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.556 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec

Half-Life = 0.201 Days (at 7E11 mol/cm3)

Half-Life = 4.836 Hrs

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.155 (Junge-Pankow, Mackay avg)

0.783 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 106.2 L/kg (MCI method)

Log Koc: 2.026 (MCI method)

Koc : 475.8 L/kg (Kow method)

Log Koc: 2.677 (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 = 0.473 (BCF = 2.97 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6304 days (HL = 0.02342 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.689 (BCF = 4.885)

Log BAF Arnot-Gobas method (upper trophic) = 0.689 (BAF = 4.885)

log Kow used: 2.11 (estimated)

Volatilization from Water:

Henry LC: 1.72E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.719E+007 hours (1.966E+006 days)

Half-Life from Model Lake : 5.148E+008 hours (2.145E+007 days)

Removal In Wastewater Treatment:

Total removal: 2.36 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.26 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 0.000355 0.904 1000

Water 19.2 360 1000

Soil 80.7 720 1000

Sediment 0.117 3.24e+003 0

Persistence Time: 745 hr

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