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CAS Number: 496-78-6
SMILES : Oc(c(cc(c1C)C)C)c1
CHEM : Phenol, 2,4,5-trimethyl-
MOL FOR: C9 H12 O1
MOL WT : 136.20
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP 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): 0.0109 (Modified Grain method)
VP (Pa, 25 deg C) : 1.45 (Modified Grain method)
MP (exp database): 72 deg C
BP (exp database): 232 deg C
VP (exp database): 6.79E-03 mm Hg (9.05E-001 Pa) at 25 deg C
Subcooled liquid VP: 0.0198 mm Hg (25 deg C, exp database VP )
: 2.64 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 667.6
log Kow used: 3.15 (estimated)
no-melting pt equation used
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)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.926E-006 atm-m3/mole (2.965E-001 Pa-m3/mole)
VP: 0.0109 mm Hg (source: MPBPVP)
WS: 668 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.15 (KowWin est)
Log Kaw used: -4.512 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.662
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): 2.64 Pa (0.0198 mm Hg)
Log Koa (Koawin est ): 7.662
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.14E-006
Octanol/air (Koa) model: 1.13E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.1E-005
Mackay model : 9.09E-005
Octanol/air (Koa) model: 0.000901
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 131.2914 E-12 cm3/molecule-sec
Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.978 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
6.6E-005 (Junge-Pankow, Mackay avg)
0.000901 (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 : 682.8 L/kg (Kow method)
Log Koc: 2.834 (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 = 1.748 (BCF = 56.04 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0118 days (HL = 0.09733 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.503 (BCF = 31.88)
Log BAF Arnot-Gobas method (upper trophic) = 1.503 (BAF = 31.88)
log Kow used: 3.15 (estimated)
Volatilization from Water:
Henry LC: 8.1E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 844.8 hours (35.2 days)
Half-Life from Model Lake : 9313 hours (388.1 days)
Removal In Wastewater Treatment:
Total removal: 7.23 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.05 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0878 1.96 1000
Water 18.6 900 1000
Soil 80.5 1.8e+003 1000
Sediment 0.826 8.1e+003 0
Persistence Time: 1.04e+003 hr