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CAS Num: 000108-39-4
SMILES : Oc(cccc1C)c1
CHEM : Phenol, 3-methyl-
MOL FOR: C7 H8 O1
MOL WT : 108.14
------------------------------ 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) = 2.06
Log Kow (Exper. database match) = 1.96
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 190.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 15.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.167 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 22.3 (Mean VP of Antoine & Grain methods)
MP (exp database): 11.8 deg C
BP (exp database): 202.2 deg C
VP (exp database): 1.10E-01 mm Hg (1.47E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8890
log Kow used: 1.96 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2.27e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 15717 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.19E-007 atm-m3/mole (6.27E-002 Pa-m3/mole)
Group Method: 7.05E-007 atm-m3/mole (7.15E-002 Pa-m3/mole)
Exper Database: 8.56E-07 atm-m3/mole (8.67E-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: 2.673E-006 atm-m3/mole (2.708E-001 Pa-m3/mole)
VP: 0.167 mm Hg (source: MPBPVP)
WS: 8.89E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.96 (exp database)
Log Kaw used: -4.456 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.416
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8665
Biowin2 (Non-Linear Model) : 0.9507
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9417 (weeks )
Biowin4 (Primary Survey Model) : 3.6629 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5290
Biowin6 (MITI Non-Linear Model): 0.6637
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1633
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): 14.7 Pa (0.11 mm Hg)
Log Koa (Koawin est ): 6.416
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.05E-007
Octanol/air (Koa) model: 6.4E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.39E-006
Mackay model : 1.64E-005
Octanol/air (Koa) model: 5.12E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 87.2801 E-12 cm3/molecule-sec
Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.471 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.19E-005 (Junge-Pankow, Mackay avg)
5.12E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 300.4 L/kg (MCI method)
Log Koc: 2.478 (MCI method)
Koc : 150 L/kg (Kow method)
Log Koc: 2.176 (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 = 0.960 (BCF = 9.124 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9560 days (HL = 0.1107 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.887 (BCF = 7.705)
Log BAF Arnot-Gobas method (upper trophic) = 0.887 (BAF = 7.705)
log Kow used: 1.96 (expkow database)
Volatilization from Water:
Henry LC: 8.56E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 712.3 hours (29.68 days)
Half-Life from Model Lake : 7858 hours (327.4 days)
Removal In Wastewater Treatment:
Total removal: 2.26 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.11 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 0.391 3.98 1000
Water 25.7 360 1000
Soil 73.6 720 1000
Sediment 0.335 3.24e+003 0
Persistence Time: 459 hr