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CAS Number: 94356-37-3
SMILES : CC1CC(=O)c2c(O1)cc(cc2CC(=O)O)O
CHEM :
MOL FOR: C12 H12 O5
MOL WT : 236.23
------------------------------ 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) = 1.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 412.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 171.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.53E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.37E-006 (Modified Grain method)
Subcooled liquid VP: 8.3E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000111 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.613e+004
log Kow used: 1.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2891e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.90E-016 atm-m3/mole (2.94E-011 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: 2.177E-013 atm-m3/mole (2.205E-008 Pa-m3/mole)
VP: 2.53E-008 mm Hg (source: MPBPVP)
WS: 3.61E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.01 (KowWin est)
Log Kaw used: -13.926 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.936
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0170
Biowin2 (Non-Linear Model) : 0.9728
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9427 (weeks )
Biowin4 (Primary Survey Model) : 3.9186 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5610
Biowin6 (MITI Non-Linear Model): 0.4323
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4169
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): 0.000111 Pa (8.3E-007 mm Hg)
Log Koa (Koawin est ): 14.936
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0271
Octanol/air (Koa) model: 212
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.495
Mackay model : 0.684
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 248.5420 E-12 cm3/molecule-sec
Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.516 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.59 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 16.77 L/kg (MCI method)
Log Koc: 1.225 (MCI method)
Koc : 13.58 L/kg (Kow method)
Log Koc: 1.133 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3747 days (HL = 0.0422 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.194 (BCF = 1.562)
Log BAF Arnot-Gobas method (upper trophic) = 0.194 (BAF = 1.562)
log Kow used: 1.01 (estimated)
Volatilization from Water:
Henry LC: 2.9E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.103E+012 hours (1.293E+011 days)
Half-Life from Model Lake : 3.385E+013 hours (1.41E+012 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 1.35e-008 1.03 1000
Water 27.7 360 1000
Soil 72.3 720 1000
Sediment 0.0701 3.24e+003 0
Persistence Time: 665 hr