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CAS Number: 89-68-9

SMILES : Oc(c(cc(c1C)CL)C(C)C)c1

CHEM : Phenol, 4-chloro-5-methyl-2-(1-methylethyl)-

MOL FOR: C10 H13 CL1 O1

MOL WT : 184.67

------------------------------ 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) = 4.16

Log Kow (Exper. database match) = 3.92

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

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

Boiling Pt (deg C): 265.00 (Adapted Stein & Brown method)

Melting Pt (deg C): 63.18 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00306 (Modified Grain method)

VP (Pa, 25 deg C) : 0.408 (Modified Grain method)

MP (exp database): 63 deg C

BP (exp database): 258.5 deg C

Subcooled liquid VP: 0.00692 mm Hg (25 deg C, Mod-Grain method)

: 0.923 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 89.19

log Kow used: 3.92 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1000 mg/L (25 deg C)

Exper. Ref: MERCK INDEX (1996)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 230 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 8.92E-007 atm-m3/mole (9.03E-002 Pa-m3/mole)

Group Method: 1.38E-006 atm-m3/mole (1.39E-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: 8.337E-006 atm-m3/mole (8.447E-001 Pa-m3/mole)

VP: 0.00306 mm Hg (source: MPBPVP)

WS: 89.2 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.92 (exp database)

Log Kaw used: -4.438 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.358

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7024

Biowin2 (Non-Linear Model) : 0.6068

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4912 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3186 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2821

Biowin6 (MITI Non-Linear Model): 0.1561

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2886

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): 0.923 Pa (0.00692 mm Hg)

Log Koa (Koawin est ): 8.358

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

Mackay model : 3.25E-006

Octanol/air (Koa) model: 5.6E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000117

Mackay model : 0.00026

Octanol/air (Koa) model: 0.00446

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 33.1195 E-12 cm3/molecule-sec

Half-Life = 0.323 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.875 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000189 (Junge-Pankow, Mackay avg)

0.00446 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2402 L/kg (MCI method)

Log Koc: 3.381 (MCI method)

Koc : 1821 L/kg (Kow method)

Log Koc: 3.260 (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 = 2.253 (BCF = 179.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4995 days (HL = 0.3166 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.067 (BCF = 116.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.067 (BAF = 116.7)

log Kow used: 3.92 (expkow database)

Volatilization from Water:

Henry LC: 1.38E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 577.9 hours (24.08 days)

Half-Life from Model Lake : 6419 hours (267.4 days)

Removal In Wastewater Treatment:

Total removal: 26.60 percent

Total biodegradation: 0.29 percent

Total sludge adsorption: 26.25 percent

Total to Air: 0.06 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.304 7.75 1000

Water 17.4 900 1000

Soil 80 1.8e+003 1000

Sediment 2.37 8.1e+003 0

Persistence Time: 1.09e+003 hr

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