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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:
Phenols
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