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CAS Number: 599-67-7
SMILES : OC(c(cccc1)c1)(c(cccc2)c2)C
CHEM : Benzenemethanol, .alpha.-methyl-.alpha.-phenyl-
MOL FOR: C14 H14 O1
MOL WT : 198.27
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 3.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 313.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 80.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.66E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00221 (Modified Grain method)
Subcooled liquid VP: 5.55E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0074 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 287.3
log Kow used: 3.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 155.55 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.33E-008 atm-m3/mole (2.36E-003 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: 1.507E-008 atm-m3/mole (1.527E-003 Pa-m3/mole)
VP: 1.66E-005 mm Hg (source: MPBPVP)
WS: 287 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.16 (KowWin est)
Log Kaw used: -6.021 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.181
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7254
Biowin2 (Non-Linear Model) : 0.8878
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5929 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4180 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2725
Biowin6 (MITI Non-Linear Model): 0.1710
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0957
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): 0.0074 Pa (5.55E-005 mm Hg)
Log Koa (Koawin est ): 9.181
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000405
Octanol/air (Koa) model: 0.000372
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0144
Mackay model : 0.0314
Octanol/air (Koa) model: 0.0289
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.2483 E-12 cm3/molecule-sec
Half-Life = 1.157 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.878 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0229 (Junge-Pankow, Mackay avg)
0.0289 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1098 L/kg (MCI method)
Log Koc: 3.041 (MCI method)
Koc : 182.6 L/kg (Kow method)
Log Koc: 2.262 (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 v3.01):
Log BCF from regression-based method = 1.754 (BCF = 56.77 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5247 days (HL = 0.2988 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.835 (BCF = 68.41)
Log BAF Arnot-Gobas method (upper trophic) = 1.835 (BAF = 68.41)
log Kow used: 3.16 (estimated)
Volatilization from Water:
Henry LC: 2.33E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.538E+004 hours (1474 days)
Half-Life from Model Lake : 3.861E+005 hours (1.609E+004 days)
Removal In Wastewater Treatment:
Total removal: 7.31 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.17 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.143 27.8 1000
Water 12.8 900 1000
Soil 86.3 1.8e+003 1000
Sediment 0.78 8.1e+003 0
Persistence Time: 1.64e+003 hr