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CAS Number: 98-85-1
SMILES : OC(c(cccc1)c1)C
CHEM : Benzenemethanol, .alpha.-methyl-
MOL FOR: C8 H10 O1
MOL WT : 122.17
------------------------------ 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) = 1.49
Log Kow (Exper. database match) = 1.42
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 207.10 (Adapted Stein & Brown method)
Melting Pt (deg C): -6.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0545 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 7.27 (Mean VP of Antoine & Grain methods)
MP (exp database): 9-11 deg C
BP (exp database): 98 @ 20 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.954e+004
log Kow used: 1.42 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1950 mg/L (25 deg C)
Exper. Ref: SOUTHWORTH,GR & KELLER,JL (1986)
Water Sol (Exper. database match) = 1.47e+004 mg/L (25 deg C)
Exper. Ref: KUHNE,R ET AL. (1995)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17770 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.89E-007 atm-m3/mole (2.92E-002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.484E-007 atm-m3/mole (4.543E-002 Pa-m3/mole)
VP: 0.0545 mm Hg (source: MPBPVP)
WS: 1.95E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.42 (exp database)
Log Kaw used: -4.928 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.348
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9762
Biowin2 (Non-Linear Model) : 0.9851
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1112 (weeks )
Biowin4 (Primary Survey Model) : 3.8058 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5416
Biowin6 (MITI Non-Linear Model): 0.7080
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6634
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): 6.55 Pa (0.0491 mm Hg)
Log Koa (Koawin est ): 6.348
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.58E-007
Octanol/air (Koa) model: 5.47E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.66E-005
Mackay model : 3.67E-005
Octanol/air (Koa) model: 4.38E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.7232 E-12 cm3/molecule-sec
Half-Life = 0.912 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.949 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.66E-005 (Junge-Pankow, Mackay avg)
4.38E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 33.56 L/kg (MCI method)
Log Koc: 1.526 (MCI method)
Koc : 19.91 L/kg (Kow method)
Log Koc: 1.299 (Kow method)
Experimental Log Koc: 1.5 (database)
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 = 0.348 (BCF = 2.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3923 days (HL = 0.04052 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.393 (BCF = 2.474)
Log BAF Arnot-Gobas method (upper trophic) = 0.393 (BAF = 2.474)
log Kow used: 1.42 (expkow database)
Volatilization from Water:
Henry LC: 2.89E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2240 hours (93.35 days)
Half-Life from Model Lake : 2.453E+004 hours (1022 days)
Removal In Wastewater Treatment:
Total removal: 1.97 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.86 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.45 21.9 1000
Water 30.4 360 1000
Soil 68.1 720 1000
Sediment 0.098 3.24e+003 0
Persistence Time: 466 hr