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CAS Number: 93-92-5
SMILES : O=C(OC(c(cccc1)c1)C)C
CHEM : Benzenemethanol, .alpha.-methyl-, acetate
MOL FOR: C10 H12 O2
MOL WT : 164.21
------------------------------ 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) = 2.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 223.12 (Adapted Stein & Brown method)
Melting Pt (deg C): -0.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.112 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 14.9 (Mean VP of Antoine & Grain methods)
BP (exp database): 94-95 @ 12 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 481.1
log Kow used: 2.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 446.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.88E-005 atm-m3/mole (1.90E+000 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: 5.030E-005 atm-m3/mole (5.097E+000 Pa-m3/mole)
VP: 0.112 mm Hg (source: MPBPVP)
WS: 481 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.50 (KowWin est)
Log Kaw used: -3.114 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.614
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9716
Biowin2 (Non-Linear Model) : 0.9986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9985 (weeks )
Biowin4 (Primary Survey Model) : 3.8447 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5995
Biowin6 (MITI Non-Linear Model): 0.7565
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6229
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): 13.9 Pa (0.104 mm Hg)
Log Koa (Koawin est ): 5.614
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.16E-007
Octanol/air (Koa) model: 1.01E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.81E-006
Mackay model : 1.73E-005
Octanol/air (Koa) model: 8.07E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.9394 E-12 cm3/molecule-sec
Half-Life = 1.347 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.166 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.26E-005 (Junge-Pankow, Mackay avg)
8.07E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 187.7 L/kg (MCI method)
Log Koc: 2.273 (MCI method)
Koc : 174.7 L/kg (Kow method)
Log Koc: 2.242 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.205E-001 L/mol-sec
Kb Half-Life at pH 8: 66.571 days
Kb Half-Life at pH 7: 1.823 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.316 (BCF = 20.68 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6225 days (HL = 0.02385 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.857 (BCF = 7.192)
Log BAF Arnot-Gobas method (upper trophic) = 0.857 (BAF = 7.192)
log Kow used: 2.50 (estimated)
Volatilization from Water:
Henry LC: 1.88E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 41.22 hours (1.717 days)
Half-Life from Model Lake : 557.1 hours (23.21 days)
Removal In Wastewater Treatment:
Total removal: 4.09 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.97 percent
Total to Air: 1.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.52 32.3 1000
Water 25.5 360 1000
Soil 71.7 720 1000
Sediment 0.232 3.24e+003 0
Persistence Time: 449 hr