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CAS Num: 000536-50-5
SMILES : OC(c(ccc(c1)C)c1)C
CHEM : Benzenemethanol, .alpha.,4-dimethyl-
MOL FOR: C9 H12 O1
MOL WT : 136.20
------------------------------ 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) = 2.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 226.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 10.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0231 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.08 (Mean VP of Antoine & Grain methods)
BP (exp database): 219 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5083
log Kow used: 2.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5909.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.19E-007 atm-m3/mole (3.23E-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: 8.144E-007 atm-m3/mole (8.252E-002 Pa-m3/mole)
VP: 0.0231 mm Hg (source: MPBPVP)
WS: 5.08E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.04 (KowWin est)
Log Kaw used: -4.885 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.925
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8961
Biowin2 (Non-Linear Model) : 0.9410
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9833 (weeks )
Biowin4 (Primary Survey Model) : 3.7122 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5331
Biowin6 (MITI Non-Linear Model): 0.6610
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1689
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): 2.81 Pa (0.0211 mm Hg)
Log Koa (Koawin est ): 6.925
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.07E-006
Octanol/air (Koa) model: 2.07E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.85E-005
Mackay model : 8.53E-005
Octanol/air (Koa) model: 0.000165
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.3588 E-12 cm3/molecule-sec
Half-Life = 0.801 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.608 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.19E-005 (Junge-Pankow, Mackay avg)
0.000165 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 53.85 L/kg (MCI method)
Log Koc: 1.731 (MCI method)
Koc : 43.86 L/kg (Kow method)
Log Koc: 1.642 (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 = 0.758 (BCF = 5.723 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8099 days (HL = 0.1549 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.985 (BCF = 9.662)
Log BAF Arnot-Gobas method (upper trophic) = 0.985 (BAF = 9.662)
log Kow used: 2.04 (estimated)
Volatilization from Water:
Henry LC: 3.19E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2143 hours (89.3 days)
Half-Life from Model Lake : 2.348E+004 hours (978.2 days)
Removal In Wastewater Treatment:
Total removal: 2.30 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.19 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 1.32 19.2 1000
Water 28.4 360 1000
Soil 70.1 720 1000
Sediment 0.115 3.24e+003 0
Persistence Time: 472 hr