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CAS Num: 000105-67-9
SMILES : Oc(c(cc(c1)C)C)c1
CHEM : Phenol, 2,4-dimethyl-
MOL FOR: C8 H10 O1
MOL WT : 122.17
------------------------------ 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) = 2.61
Log Kow (Exper. database match) = 2.30
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 210.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.104 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 13.9 (Mean VP of Antoine & Grain methods)
MP (exp database): 24.5 deg C
BP (exp database): 210.9 deg C
VP (exp database): 1.02E-01 mm Hg (1.36E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4068
log Kow used: 2.30 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 7870 mg/L (25 deg C)
Exper. Ref: BANERJEE,S ET AL. (1980)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5296.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.83E-007 atm-m3/mole (6.92E-002 Pa-m3/mole)
Group Method: 7.56E-007 atm-m3/mole (7.66E-002 Pa-m3/mole)
Exper Database: 9.51E-07 atm-m3/mole (9.64E-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: 4.110E-006 atm-m3/mole (4.164E-001 Pa-m3/mole)
VP: 0.104 mm Hg (source: MPBPVP)
WS: 4.07E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.30 (exp database)
Log Kaw used: -4.410 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.710
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9145
Biowin2 (Non-Linear Model) : 0.9657
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8359 (weeks )
Biowin4 (Primary Survey Model) : 3.5741 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5205
Biowin6 (MITI Non-Linear Model): 0.6135
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1130
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 13.6 Pa (0.102 mm Hg)
Log Koa (Koawin est ): 6.710
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.21E-007
Octanol/air (Koa) model: 1.26E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.97E-006
Mackay model : 1.76E-005
Octanol/air (Koa) model: 0.000101
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 50.4938 E-12 cm3/molecule-sec
Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.542 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.28E-005 (Junge-Pankow, Mackay avg)
0.000101 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 491.8 L/kg (MCI method)
Log Koc: 2.692 (MCI method)
Koc : 231.3 L/kg (Kow method)
Log Koc: 2.364 (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 = 1.185 (BCF = 15.29 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0630 days (HL = 0.0865 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.091 (BCF = 12.33)
Log BAF Arnot-Gobas method (upper trophic) = 1.091 (BAF = 12.33)
log Kow used: 2.30 (expkow database)
Volatilization from Water:
Henry LC: 9.51E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 681.6 hours (28.4 days)
Half-Life from Model Lake : 7528 hours (313.7 days)
Removal In Wastewater Treatment:
Total removal: 2.69 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.54 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.352 3.59 1000
Water 25.2 360 1000
Soil 74 720 1000
Sediment 0.488 3.24e+003 0
Persistence Time: 462 hr