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 Num: 000108-39-4

SMILES : Oc(cccc1C)c1

CHEM : Phenol, 3-methyl-

MOL FOR: C7 H8 O1

MOL WT : 108.14

------------------------------ 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) = 2.06

Log Kow (Exper. database match) = 1.96

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 190.80 (Adapted Stein & Brown method)

Melting Pt (deg C): 15.69 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.167 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 22.3 (Mean VP of Antoine & Grain methods)

MP (exp database): 11.8 deg C

BP (exp database): 202.2 deg C

VP (exp database): 1.10E-01 mm Hg (1.47E+001 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 8890

log Kow used: 1.96 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 2.27e+004 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & HE,Y (2003)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 15717 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

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

Bond Method : 6.19E-007 atm-m3/mole (6.27E-002 Pa-m3/mole)

Group Method: 7.05E-007 atm-m3/mole (7.15E-002 Pa-m3/mole)

Exper Database: 8.56E-07 atm-m3/mole (8.67E-002 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: 2.673E-006 atm-m3/mole (2.708E-001 Pa-m3/mole)

VP: 0.167 mm Hg (source: MPBPVP)

WS: 8.89E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.96 (exp database)

Log Kaw used: -4.456 (exp database)

Log Koa (KOAWIN v1.10 estimate): 6.416

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8665

Biowin2 (Non-Linear Model) : 0.9507

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9417 (weeks )

Biowin4 (Primary Survey Model) : 3.6629 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5290

Biowin6 (MITI Non-Linear Model): 0.6637

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1633

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): 14.7 Pa (0.11 mm Hg)

Log Koa (Koawin est ): 6.416

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

Mackay model : 2.05E-007

Octanol/air (Koa) model: 6.4E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.39E-006

Mackay model : 1.64E-005

Octanol/air (Koa) model: 5.12E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 87.2801 E-12 cm3/molecule-sec

Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.471 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.19E-005 (Junge-Pankow, Mackay avg)

5.12E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 300.4 L/kg (MCI method)

Log Koc: 2.478 (MCI method)

Koc : 150 L/kg (Kow method)

Log Koc: 2.176 (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 = 0.960 (BCF = 9.124 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9560 days (HL = 0.1107 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.887 (BCF = 7.705)

Log BAF Arnot-Gobas method (upper trophic) = 0.887 (BAF = 7.705)

log Kow used: 1.96 (expkow database)

Volatilization from Water:

Henry LC: 8.56E-007 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 712.3 hours (29.68 days)

Half-Life from Model Lake : 7858 hours (327.4 days)

Removal In Wastewater Treatment:

Total removal: 2.26 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.11 percent

Total to Air: 0.05 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.391 3.98 1000

Water 25.7 360 1000

Soil 73.6 720 1000

Sediment 0.335 3.24e+003 0

Persistence Time: 459 hr

Top of Page Home
Copyright © 1980-2021 The Good Scents Company (tgsc) Disclaimer Privacy Policy