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CAS Number: 28955-30-8
SMILES : CC1=CC(=O)c2c(O1)cc(cc2CC(=O)C)O
CHEM :
MOL FOR: C13 H12 O4
MOL WT : 232.24
------------------------------ 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) = 1.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 379.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 146.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.47E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 4.63E-005 (Modified Grain method)
Subcooled liquid VP: 6.01E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000801 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8886
log Kow used: 1.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7649.7 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.77E-014 atm-m3/mole (9.89E-009 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: 1.193E-011 atm-m3/mole (1.209E-006 Pa-m3/mole)
VP: 3.47E-007 mm Hg (source: MPBPVP)
WS: 8.89E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.29 (KowWin est)
Log Kaw used: -11.399 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.689
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9530
Biowin2 (Non-Linear Model) : 0.9268
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5644 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5165 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4839
Biowin6 (MITI Non-Linear Model): 0.3734
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2343
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): 0.000801 Pa (6.01E-006 mm Hg)
Log Koa (Koawin est ): 12.689
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00374
Octanol/air (Koa) model: 1.2
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.119
Mackay model : 0.23
Octanol/air (Koa) model: 0.99
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 231.4935 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.554 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec
Half-Life = 0.201 Days (at 7E11 mol/cm3)
Half-Life = 4.836 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.175 (Junge-Pankow, Mackay avg)
0.99 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 52.53 L/kg (MCI method)
Log Koc: 1.720 (MCI method)
Koc : 178.9 L/kg (Kow method)
Log Koc: 2.253 (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 = -0.066 (BCF = 0.8584 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6049 days (HL = 0.02484 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.265 (BCF = 1.842)
Log BAF Arnot-Gobas method (upper trophic) = 0.265 (BAF = 1.842)
log Kow used: 1.29 (estimated)
Volatilization from Water:
Henry LC: 9.77E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.132E+009 hours (3.805E+008 days)
Half-Life from Model Lake : 9.963E+010 hours (4.151E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 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 1.05e-006 0.902 1000
Water 21.2 900 1000
Soil 78.7 1.8e+003 1000
Sediment 0.0934 8.1e+003 0
Persistence Time: 1.48e+003 hr