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CAS Num: 000527-60-6
SMILES : Oc(c(cc(c1)C)C)c1C
CHEM : Phenol, 2,4,6-trimethyl-
MOL FOR: C9 H12 O1
MOL WT : 136.20
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.15
Log Kow (Exper. database match) = 2.73
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 229.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 40.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0204 (Modified Grain method)
VP (Pa, 25 deg C) : 2.73 (Modified Grain method)
MP (exp database): 73 deg C
BP (exp database): 220 deg C
VP (exp database): 1.74E-02 mm Hg (2.32E+000 Pa) at 25 deg C
Subcooled liquid VP: 0.0519 mm Hg (25 deg C, exp database VP )
: 6.92 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1539
log Kow used: 2.73 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1200 mg/L (25 deg C)
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1761.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.53E-007 atm-m3/mole (7.63E-002 Pa-m3/mole)
Group Method: 8.10E-007 atm-m3/mole (8.21E-002 Pa-m3/mole)
Exper Database: 2.60E-06 atm-m3/mole (2.63E-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: 2.376E-006 atm-m3/mole (2.407E-001 Pa-m3/mole)
VP: 0.0204 mm Hg (source: MPBPVP)
WS: 1.54E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.73 (exp database)
Log Kaw used: -3.973 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.703
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9625
Biowin2 (Non-Linear Model) : 0.9762
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7300 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4853 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5120
Biowin6 (MITI Non-Linear Model): 0.5607
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3894
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): 6.92 Pa (0.0519 mm Hg)
Log Koa (Koawin est ): 6.703
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.34E-007
Octanol/air (Koa) model: 1.24E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.57E-005
Mackay model : 3.47E-005
Octanol/air (Koa) model: 9.91E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.4305 E-12 cm3/molecule-sec
Half-Life = 0.438 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.254 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.52E-005 (Junge-Pankow, Mackay avg)
9.91E-005 (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 : 399.9 L/kg (Kow method)
Log Koc: 2.602 (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 v3.00):
Log BCF from regression-based method = 1.468 (BCF = 29.39 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1423 days (HL = 0.07206 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.166 (BCF = 14.66)
Log BAF Arnot-Gobas method (upper trophic) = 1.166 (BAF = 14.66)
log Kow used: 2.73 (expkow database)
Volatilization from Water:
Henry LC: 2.6E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 264 hours (11 days)
Half-Life from Model Lake : 2978 hours (124.1 days)
Removal In Wastewater Treatment:
Total removal: 4.09 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.84 percent
Total to Air: 0.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.42 10.5 1000
Water 18.4 900 1000
Soil 80.4 1.8e+003 1000
Sediment 0.819 8.1e+003 0
Persistence Time: 1.05e+003 hr