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 Num: 000093-51-6

SMILES : O(c(c(O)ccc1C)c1)C

CHEM : Phenol, 2-methoxy-4-methyl-

MOL FOR: C8 H10 O2

MOL WT : 138.17

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 1.88

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

Boiling Pt (deg C): 230.36 (Adapted Stein & Brown method)

Melting Pt (deg C): 40.45 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0594 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 7.92 (Mean VP of Antoine & Grain methods)

MP (exp database): 5.5 deg C

BP (exp database): 221 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 2093

log Kow used: 1.88 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 9449.2 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.66E-008 atm-m3/mole (3.71E-003 Pa-m3/mole)

Group Method: 5.73E-007 atm-m3/mole (5.81E-002 Pa-m3/mole)

Exper Database: 1.33E-06 atm-m3/mole (1.35E-001 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 5.160E-006 atm-m3/mole (5.228E-001 Pa-m3/mole)

VP: 0.0594 mm Hg (source: MPBPVP)

WS: 2.09E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.88 (KowWin est)

Log Kaw used: -4.265 (exp database)

Log Koa (KOAWIN v1.10 estimate): 6.145

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9842

Biowin2 (Non-Linear Model) : 0.9917

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8172 (weeks )

Biowin4 (Primary Survey Model) : 3.6967 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6271

Biowin6 (MITI Non-Linear Model): 0.7379

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3572

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): 7.33 Pa (0.055 mm Hg)

Log Koa (Koawin est ): 6.145

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

Mackay model : 4.09E-007

Octanol/air (Koa) model: 3.43E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.48E-005

Mackay model : 3.27E-005

Octanol/air (Koa) model: 2.74E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 39.7530 E-12 cm3/molecule-sec

Half-Life = 0.269 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.229 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

2.38E-005 (Junge-Pankow, Mackay avg)

2.74E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 196.4 L/kg (MCI method)

Log Koc: 2.293 (MCI method)

Koc : 154.1 L/kg (Kow method)

Log Koc: 2.188 (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 v3.00):

Log BCF from regression-based method = 0.911 (BCF = 8.142 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1468 days (HL = 0.07133 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.775 (BCF = 5.961)

Log BAF Arnot-Gobas method (upper trophic) = 0.775 (BAF = 5.961)

log Kow used: 1.88 (estimated)

Volatilization from Water:

Henry LC: 1.33E-006 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 518.7 hours (21.61 days)

Half-Life from Model Lake : 5757 hours (239.9 days)

Removal In Wastewater Treatment:

Total removal: 2.22 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.05 percent

Total to Air: 0.08 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.622 6.46 1000

Water 26.3 360 1000

Soil 72.8 720 1000

Sediment 0.248 3.24e+003 0

Persistence Time: 454 hr

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