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CAS Number: 133-53-9

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

CHEM : Phenol, 2,4-dichloro-3,5-dimethyl-


MOL WT : 191.06

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 3.90

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

Boiling Pt (deg C): 268.55 (Adapted Stein & Brown method)

Melting Pt (deg C): 67.93 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0011 (Modified Grain method)

VP (Pa, 25 deg C) : 0.146 (Modified Grain method)

MP (exp database): 83 deg C

Subcooled liquid VP: 0.00393 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 86.84

log Kow used: 3.90 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 200 mg/L ( deg C)

Exper. Ref: MERCK INDEX (1996)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 342.29 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


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

Bond Method : 3.75E-007 atm-m3/mole (3.80E-002 Pa-m3/mole)

Group Method: 5.48E-007 atm-m3/mole (5.55E-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: 3.184E-006 atm-m3/mole (3.227E-001 Pa-m3/mole)

VP: 0.0011 mm Hg (source: MPBPVP)

WS: 86.8 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.90 (KowWin est)

Log Kaw used: -4.814 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.714

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5169

Biowin2 (Non-Linear Model) : 0.1581

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2704 (weeks-months)

Biowin4 (Primary Survey Model) : 3.1440 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3115

Biowin6 (MITI Non-Linear Model): 0.0993

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.7267

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): 0.524 Pa (0.00393 mm Hg)

Log Koa (Koawin est ): 8.714

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

Mackay model : 5.73E-006

Octanol/air (Koa) model: 0.000127

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000207

Mackay model : 0.000458

Octanol/air (Koa) model: 0.0101

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 19.7744 E-12 cm3/molecule-sec

Half-Life = 0.541 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.491 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000332 (Junge-Pankow, Mackay avg)

0.0101 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1345 L/kg (MCI method)

Log Koc: 3.129 (MCI method)

Koc : 1775 L/kg (Kow method)

Log Koc: 3.249 (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 = 2.238 (BCF = 172.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5261 days (HL = 0.2978 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.041 (BCF = 109.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.041 (BAF = 109.9)

log Kow used: 3.90 (estimated)

Volatilization from Water:

Henry LC: 5.48E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1478 hours (61.59 days)

Half-Life from Model Lake : 1.624E+004 hours (676.7 days)

Removal In Wastewater Treatment:

Total removal: 25.74 percent

Total biodegradation: 0.29 percent

Total sludge adsorption: 25.43 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 0.439 13 1000

Water 17.4 900 1000

Soil 80.9 1.8e+003 1000

Sediment 1.31 8.1e+003 0

Persistence Time: 1.11e+003 hr

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