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CAS Number: 26103-97-9
SMILES : CC(C)CC(=O)c1c(cc(cc1O)O)O
CHEM :
MOL FOR: C11 H14 O4
MOL WT : 210.23
------------------------------ 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) = 3.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 364.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 146.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.48E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.3E-005 (Modified Grain method)
Subcooled liquid VP: 4.27E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000569 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 279.7
log Kow used: 3.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 45329 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.10E-011 atm-m3/mole (4.15E-006 Pa-m3/mole)
Group Method: 6.89E-017 atm-m3/mole (6.99E-012 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: 2.453E-010 atm-m3/mole (2.485E-005 Pa-m3/mole)
VP: 2.48E-007 mm Hg (source: MPBPVP)
WS: 280 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.19 (KowWin est)
Log Kaw used: -8.776 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.966
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0017
Biowin2 (Non-Linear Model) : 0.9086
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8812 (weeks )
Biowin4 (Primary Survey Model) : 3.6413 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4131
Biowin6 (MITI Non-Linear Model): 0.3462
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1965
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): 0.000569 Pa (4.27E-006 mm Hg)
Log Koa (Koawin est ): 11.966
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00527
Octanol/air (Koa) model: 0.227
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.16
Mackay model : 0.297
Octanol/air (Koa) model: 0.948
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 209.1822 E-12 cm3/molecule-sec
Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.614 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.228 (Junge-Pankow, Mackay avg)
0.948 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 609.5 L/kg (MCI method)
Log Koc: 2.785 (MCI method)
Koc : 2431 L/kg (Kow method)
Log Koc: 3.386 (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 = 1.185 (BCF = 15.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2668 days (HL = 0.00541 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.798 (BCF = 6.279)
Log BAF Arnot-Gobas method (upper trophic) = 0.798 (BAF = 6.279)
log Kow used: 3.19 (estimated)
Volatilization from Water:
Henry LC: 4.1E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.071E+007 hours (8.627E+005 days)
Half-Life from Model Lake : 2.259E+008 hours (9.411E+006 days)
Removal In Wastewater Treatment:
Total removal: 7.67 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.53 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 0.000875 1.23 1000
Water 16.6 360 1000
Soil 83 720 1000
Sediment 0.385 3.24e+003 0
Persistence Time: 775 hr