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CAS Number: 4118-51-8
SMILES : CC(C)OC(=O)C(c1ccccc1)O
CHEM :
MOL FOR: C11 H14 O3
MOL WT : 194.23
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 1.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 288.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000176 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0235 (Modified Grain method)
Subcooled liquid VP: 0.000282 mm Hg (25 deg C, Mod-Grain method)
: 0.0376 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8728
log Kow used: 1.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 15032 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.89E-006 atm-m3/mole (3.94E-001 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: 5.153E-009 atm-m3/mole (5.222E-004 Pa-m3/mole)
VP: 0.000176 mm Hg (source: MPBPVP)
WS: 8.73E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.45 (KowWin est)
Log Kaw used: -3.799 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.249
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1161
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0921 (weeks )
Biowin4 (Primary Survey Model) : 3.9308 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6207
Biowin6 (MITI Non-Linear Model): 0.7633
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5898
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): 0.0376 Pa (0.000282 mm Hg)
Log Koa (Koawin est ): 5.249
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.98E-005
Octanol/air (Koa) model: 4.36E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00287
Mackay model : 0.00634
Octanol/air (Koa) model: 3.48E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.3094 E-12 cm3/molecule-sec
Half-Life = 1.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.450 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00461 (Junge-Pankow, Mackay avg)
3.48E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 26.93 L/kg (MCI method)
Log Koc: 1.430 (MCI method)
Koc : 17.79 L/kg (Kow method)
Log Koc: 1.250 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.553E-001 L/mol-sec
Kb Half-Life at pH 8: 22.578 days
Kb Half-Life at pH 7: 225.778 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.369 (BCF = 2.339 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2742 days (HL = 0.005319 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.156 (BCF = 1.431)
Log BAF Arnot-Gobas method (upper trophic) = 0.156 (BAF = 1.431)
log Kow used: 1.45 (estimated)
Volatilization from Water:
Henry LC: 3.89E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 211.2 hours (8.799 days)
Half-Life from Model Lake : 2421 hours (100.9 days)
Removal In Wastewater Treatment:
Total removal: 2.18 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.86 percent
Total to Air: 0.22 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.23 24.9 1000
Water 33.6 360 1000
Soil 64.1 720 1000
Sediment 0.0993 3.24e+003 0
Persistence Time: 409 hr