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: 000108-95-2

SMILES : Oc(cccc1)c1

CHEM : Phenol


MOL WT : 94.11

------------------------------ 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) = 1.51

Log Kow (Exper. database match) = 1.46

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

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

Boiling Pt (deg C): 170.04 (Adapted Stein & Brown method)

Melting Pt (deg C): -2.27 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.323 (Modified Grain method)

VP (Pa, 25 deg C) : 43 (Modified Grain method)

MP (exp database): 40.9 deg C

BP (exp database): 181.8 deg C

VP (exp database): 3.50E-01 mm Hg (4.67E+001 Pa) at 25 deg C

Subcooled liquid VP: 0.503 mm Hg (25 deg C, exp database VP )

: 67 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 2.616e+004

log Kow used: 1.46 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 8.28e+004 mg/L (25 deg C)

Exper. Ref: SOUTHWORTH,GR & KELLER,JL (1986)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 45856 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 5.61E-007 atm-m3/mole (5.68E-002 Pa-m3/mole)

Group Method: 6.58E-007 atm-m3/mole (6.67E-002 Pa-m3/mole)

Exper Database: 3.33E-07 atm-m3/mole (3.37E-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: 1.529E-006 atm-m3/mole (1.549E-001 Pa-m3/mole)

VP: 0.323 mm Hg (source: MPBPVP)

WS: 2.62E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.46 (exp database)

Log Kaw used: -4.866 (exp database)

Log Koa (KOAWIN v1.10 estimate): 6.326

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9466

Biowin2 (Non-Linear Model) : 0.9876

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0696 (weeks )

Biowin4 (Primary Survey Model) : 3.7565 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5375

Biowin6 (MITI Non-Linear Model): 0.7105

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6578

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): 67.1 Pa (0.503 mm Hg)

Log Koa (Koawin est ): 6.326

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

Mackay model : 4.47E-008

Octanol/air (Koa) model: 5.2E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.62E-006

Mackay model : 3.58E-006

Octanol/air (Koa) model: 4.16E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 33.4673 E-12 cm3/molecule-sec

Half-Life = 0.320 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.835 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

2.6E-006 (Junge-Pankow, Mackay avg)

4.16E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 187.2 L/kg (MCI method)

Log Koc: 2.272 (MCI method)

Koc : 79.34 L/kg (Kow method)

Log Koc: 1.900 (Kow method)

Experimental Log Koc: 1.9 (database)

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 = 0.630 (BCF = 4.269 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5015 days (HL = 0.03152 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.384 (BCF = 2.419)

Log BAF Arnot-Gobas method (upper trophic) = 0.384 (BAF = 2.419)

log Kow used: 1.46 (expkow database)

Volatilization from Water:

Henry LC: 3.33E-007 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1707 hours (71.11 days)

Half-Life from Model Lake : 1.87E+004 hours (779.1 days)

Removal In Wastewater Treatment:

Total removal: 1.98 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.87 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.788 9.76 1000

Water 25.4 360 1000

Soil 73.6 720 1000

Sediment 0.231 3.24e+003 0

Persistence Time: 478 hr

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