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CAS Num: 002216-45-7
SMILES : O=C(OCc(ccc(c1)C)c1)C
CHEM : Benzenemethanol, 4-methyl-, acetate
MOL FOR: C10 H12 O2
MOL WT : 164.21
------------------------------ 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) = 2.63
Log Kow (Exper. database match) = 2.44
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 234.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 16.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0624 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 8.33 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 539.8
log Kow used: 2.44 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 273.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.56E-005 atm-m3/mole (1.58E+000 Pa-m3/mole)
Group Method: 1.62E-006 atm-m3/mole (1.64E-001 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: 2.498E-005 atm-m3/mole (2.531E+000 Pa-m3/mole)
VP: 0.0624 mm Hg (source: MPBPVP)
WS: 540 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.44 (exp database)
Log Kaw used: -3.195 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.635
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8982
Biowin2 (Non-Linear Model) : 0.9952
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9017 (weeks )
Biowin4 (Primary Survey Model) : 3.7713 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5864
Biowin6 (MITI Non-Linear Model): 0.7138
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1675
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): 7.91 Pa (0.0593 mm Hg)
Log Koa (Koawin est ): 5.635
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.79E-007
Octanol/air (Koa) model: 1.06E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.37E-005
Mackay model : 3.04E-005
Octanol/air (Koa) model: 8.47E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.8741 E-12 cm3/molecule-sec
Half-Life = 1.358 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.300 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.2E-005 (Junge-Pankow, Mackay avg)
8.47E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 183.9 L/kg (MCI method)
Log Koc: 2.265 (MCI method)
Koc : 161.9 L/kg (Kow method)
Log Koc: 2.209 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.047E-001 L/mol-sec
Kb Half-Life at pH 8: 19.824 days
Kb Half-Life at pH 7: 198.236 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.277 (BCF = 18.92 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3315 days (HL = 0.04661 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.028 (BCF = 10.67)
Log BAF Arnot-Gobas method (upper trophic) = 1.028 (BAF = 10.67)
log Kow used: 2.44 (expkow database)
Volatilization from Water:
Henry LC: 1.62E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 464.4 hours (19.35 days)
Half-Life from Model Lake : 5174 hours (215.6 days)
Removal In Wastewater Treatment:
Total removal: 3.03 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.83 percent
Total to Air: 0.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.15 32.6 1000
Water 25.8 360 1000
Soil 71.9 720 1000
Sediment 0.231 3.24e+003 0
Persistence Time: 472 hr