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: 57800-41-6

SMILES : COc1cc2c(cc1)cc(o2)c3c(cc(cc3)O)OC

CHEM :

MOL FOR: C16 H14 O4

MOL WT : 270.29

------------------------------ 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) = 3.98

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

Boiling Pt (deg C): 417.62 (Adapted Stein & Brown method)

Melting Pt (deg C): 165.26 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.15E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 2.87E-006 (Modified Grain method)

Subcooled liquid VP: 5.99E-007 mm Hg (25 deg C, Mod-Grain method)

: 7.99E-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): 27.39

log Kow used: 3.98 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 21.295 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols

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

Bond Method : 1.47E-011 atm-m3/mole (1.49E-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: 2.792E-010 atm-m3/mole (2.829E-005 Pa-m3/mole)

VP: 2.15E-008 mm Hg (source: MPBPVP)

WS: 27.4 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.98 (KowWin est)

Log Kaw used: -9.221 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.201

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9985

Biowin2 (Non-Linear Model) : 0.9898

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5420 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6517 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4211

Biowin6 (MITI Non-Linear Model): 0.2204

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4457

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): 7.99E-005 Pa (5.99E-007 mm Hg)

Log Koa (Koawin est ): 13.201

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

Mackay model : 0.0376

Octanol/air (Koa) model: 3.9

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.576

Mackay model : 0.75

Octanol/air (Koa) model: 0.997

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 330.1442 E-12 cm3/molecule-sec

Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 23.327 Min

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.663 (Junge-Pankow, Mackay avg)

0.997 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.604E+004 L/kg (MCI method)

Log Koc: 4.205 (MCI method)

Koc : 2542 L/kg (Kow method)

Log Koc: 3.405 (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 = 2.296 (BCF = 197.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6250 days (HL = 0.2372 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.964 (BCF = 92)

Log BAF Arnot-Gobas method (upper trophic) = 1.964 (BAF = 92)

log Kow used: 3.98 (estimated)

Volatilization from Water:

Henry LC: 1.47E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.548E+007 hours (2.728E+006 days)

Half-Life from Model Lake : 7.143E+008 hours (2.976E+007 days)

Removal In Wastewater Treatment:

Total removal: 29.16 percent

Total biodegradation: 0.31 percent

Total sludge adsorption: 28.84 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 0.000267 0.778 1000

Water 9.79 900 1000

Soil 81.1 1.8e+003 1000

Sediment 9.07 8.1e+003 0

Persistence Time: 2.01e+003 hr

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