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CAS Number: 88-04-0
SMILES : Oc(cc(c(c1C)CL)C)c1
CHEM : Phenol, 4-chloro-3,5-dimethyl-
MOL FOR: C8 H9 CL1 O1
MOL WT : 156.61
------------------------------ 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) = 3.25
Log Kow (Exper. database match) = 3.27
Exper. Ref: SANGSTER (2006)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 240.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 51.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0018 (Modified Grain method)
VP (Pa, 25 deg C) : 0.24 (Modified Grain method)
MP (exp database): 115 deg C
BP (exp database): 246 deg C
Subcooled liquid VP: 0.0139 mm Hg (25 deg C, Mod-Grain method)
: 1.85 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 434.6
log Kow used: 3.27 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 250 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1380.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.06E-007 atm-m3/mole (5.13E-002 Pa-m3/mole)
Group Method: 6.43E-007 atm-m3/mole (6.52E-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: 8.535E-007 atm-m3/mole (8.648E-002 Pa-m3/mole)
VP: 0.0018 mm Hg (source: MPBPVP)
WS: 435 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.27 (exp database)
Log Kaw used: -4.684 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.954
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7157
Biowin2 (Non-Linear Model) : 0.6968
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5532 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3591 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4160
Biowin6 (MITI Non-Linear Model): 0.2949
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4199
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): 1.85 Pa (0.0139 mm Hg)
Log Koa (Koawin est ): 7.954
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.62E-006
Octanol/air (Koa) model: 2.21E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.85E-005
Mackay model : 0.000129
Octanol/air (Koa) model: 0.00176
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 66.7283 E-12 cm3/molecule-sec
Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.924 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
9.4E-005 (Junge-Pankow, Mackay avg)
0.00176 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 805.2 L/kg (MCI method)
Log Koc: 2.906 (MCI method)
Koc : 795.6 L/kg (Kow method)
Log Koc: 2.901 (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 = 1.825 (BCF = 66.76 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7417 days (HL = 0.1812 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.737 (BCF = 54.54)
Log BAF Arnot-Gobas method (upper trophic) = 1.737 (BAF = 54.54)
log Kow used: 3.27 (expkow database)
Volatilization from Water:
Henry LC: 6.43E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1141 hours (47.53 days)
Half-Life from Model Lake : 1.255E+004 hours (522.9 days)
Removal In Wastewater Treatment:
Total removal: 8.80 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.61 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.164 3.85 1000
Water 18.4 900 1000
Soil 80.6 1.8e+003 1000
Sediment 0.821 8.1e+003 0
Persistence Time: 1.05e+003 hr