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CAS Number: 59-50-7

SMILES : Oc(ccc(c1C)CL)c1

CHEM : Phenol, 4-chloro-3-methyl-


MOL WT : 142.59

------------------------------ 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) = 2.70

Log Kow (Exper. database match) = 3.10

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

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

Boiling Pt (deg C): 222.38 (Adapted Stein & Brown method)

Melting Pt (deg C): 36.15 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0103 (Modified Grain method)

VP (Pa, 25 deg C) : 1.37 (Modified Grain method)

MP (exp database): 67 deg C

BP (exp database): 235 deg C

VP (exp database): 5.00E-02 mm Hg (6.67E+000 Pa) at 20 deg C

Subcooled liquid VP: 0.13 mm Hg (20 deg C, exp database VP )

: 17.3 Pa (20 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 699.3

log Kow used: 3.10 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 3830 mg/L (25 deg C)

Exper. Ref: KUHNE,R ET AL. (1995)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4212.7 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 4.58E-007 atm-m3/mole (4.64E-002 Pa-m3/mole)

Group Method: 6.00E-007 atm-m3/mole (6.08E-002 Pa-m3/mole)

Exper Database: 2.45E-06 atm-m3/mole (2.48E-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: 2.763E-006 atm-m3/mole (2.800E-001 Pa-m3/mole)

VP: 0.0103 mm Hg (source: MPBPVP)

WS: 699 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.10 (exp database)

Log Kaw used: -3.999 (exp database)

Log Koa (KOAWIN v1.10 estimate): 7.099

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6677

Biowin2 (Non-Linear Model) : 0.6116

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6590 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4478 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4245

Biowin6 (MITI Non-Linear Model): 0.3422

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1435

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): 17.3 Pa (0.13 mm Hg)

Log Koa (Koawin est ): 7.099

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

Mackay model : 1.73E-007

Octanol/air (Koa) model: 3.08E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.25E-006

Mackay model : 1.38E-005

Octanol/air (Koa) model: 0.000247

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 25.6787 E-12 cm3/molecule-sec

Half-Life = 0.417 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.998 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1E-005 (Junge-Pankow, Mackay avg)

0.000247 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 491.8 L/kg (MCI method)

Log Koc: 2.692 (MCI method)

Koc : 640.7 L/kg (Kow method)

Log Koc: 2.807 (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 = 1.712 (BCF = 51.57 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5825 days (HL = 0.2615 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.273 (BCF = 18.76)

Log BAF Arnot-Gobas method (upper trophic) = 1.273 (BAF = 18.76)

log Kow used: 3.10 (expkow database)

Volatilization from Water:

Henry LC: 2.45E-006 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 286.6 hours (11.94 days)

Half-Life from Model Lake : 3226 hours (134.4 days)

Removal In Wastewater Treatment:

Total removal: 6.76 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 6.50 percent

Total to Air: 0.13 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.411 10 1000

Water 19.1 900 1000

Soil 80 1.8e+003 1000

Sediment 0.519 8.1e+003 0

Persistence Time: 1.03e+003 hr

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