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CAS Number: 106-48-9

SMILES : Oc(ccc(c1)CL)c1

CHEM : Phenol, 4-chloro-

MOL FOR: C6 H5 CL1 O1

MOL WT : 128.56

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 2.16

Log Kow (Exper. database match) = 2.39

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

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

Boiling Pt (deg C): 203.06 (Adapted Stein & Brown method)

Melting Pt (deg C): 28.59 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0401 (Modified Grain method)

VP (Pa, 25 deg C) : 5.35 (Modified Grain method)

MP (exp database): 42.7 deg C

BP (exp database): 220 deg C

VP (exp database): 8.90E-02 mm Hg (1.19E+001 Pa) at 25 deg C

Subcooled liquid VP: 0.133 mm Hg (25 deg C, exp database VP )

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

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

Water Solubility at 25 deg C (mg/L): 3222

log Kow used: 2.39 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 2.4e+004 mg/L (25 deg C)

Exper. Ref: ROBERTS,MS ET AL. (1977)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 12734 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

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

Bond Method : 4.15E-007 atm-m3/mole (4.21E-002 Pa-m3/mole)

Group Method: 5.60E-007 atm-m3/mole (5.68E-002 Pa-m3/mole)

Exper Database: 6.27E-07 atm-m3/mole (6.35E-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: 2.105E-006 atm-m3/mole (2.133E-001 Pa-m3/mole)

VP: 0.0401 mm Hg (source: MPBPVP)

WS: 3.22E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.39 (exp database)

Log Kaw used: -4.591 (exp database)

Log Koa (KOAWIN v1.10 estimate): 6.981

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6197

Biowin2 (Non-Linear Model) : 0.5191

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7649 (weeks )

Biowin4 (Primary Survey Model) : 3.5366 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4329

Biowin6 (MITI Non-Linear Model): 0.3927

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1328

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): 17.7 Pa (0.133 mm Hg)

Log Koa (Koawin est ): 6.981

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

Mackay model : 1.69E-007

Octanol/air (Koa) model: 2.35E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.11E-006

Mackay model : 1.35E-005

Octanol/air (Koa) model: 0.000188

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.8706 E-12 cm3/molecule-sec

Half-Life = 1.084 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.003 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

9.82E-006 (Junge-Pankow, Mackay avg)

0.000188 (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 : 259.4 L/kg (Kow method)

Log Koc: 2.414 (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 = 1.244 (BCF = 17.54 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5893 days (HL = 0.2575 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.349 (BCF = 22.33)

Log BAF Arnot-Gobas method (upper trophic) = 1.349 (BAF = 22.33)

log Kow used: 2.39 (expkow database)

Volatilization from Water:

Henry LC: 6.27E-007 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1060 hours (44.16 days)

Half-Life from Model Lake : 1.166E+004 hours (485.7 days)

Removal In Wastewater Treatment:

Total removal: 2.85 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.72 percent

Total to Air: 0.04 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.65 26 1000

Water 24.3 360 1000

Soil 73.7 720 1000

Sediment 0.317 3.24e+003 0

Persistence Time: 494 hr

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