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CAS Number: 24562-65-0
SMILES : CC1=COC2=C(C(=O)C(=O)c3c2c1cc(c3)CO)C
CHEM :
MOL FOR: C15 H12 O4
MOL WT : 256.26
------------------------------ 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) = 2.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 426.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 178.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.89E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.05E-007 (Modified Grain method)
Subcooled liquid VP: 3.09E-008 mm Hg (25 deg C, Mod-Grain method)
: 4.11E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 678.6
log Kow used: 2.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3332.6 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.21E-014 atm-m3/mole (5.28E-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: 3.920E-013 atm-m3/mole (3.972E-008 Pa-m3/mole)
VP: 7.89E-010 mm Hg (source: MPBPVP)
WS: 679 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.36 (KowWin est)
Log Kaw used: -11.672 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.032
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4369
Biowin2 (Non-Linear Model) : 0.0501
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7842 (weeks )
Biowin4 (Primary Survey Model) : 3.5977 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0801
Biowin6 (MITI Non-Linear Model): 0.0220
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2807
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): 4.12E-006 Pa (3.09E-008 mm Hg)
Log Koa (Koawin est ): 14.032
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.728
Octanol/air (Koa) model: 26.4
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.963
Mackay model : 0.983
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 130.8861 E-12 cm3/molecule-sec
Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.981 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 27.299999 E-17 cm3/molecule-sec
Half-Life = 0.042 Days (at 7E11 mol/cm3)
Half-Life = 1.007 Hrs
Fraction sorbed to airborne particulates (phi):
0.973 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 18.62 L/kg (Kow method)
Log Koc: 1.270 (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 = 0.970 (BCF = 9.335 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6978 days (HL = 0.2005 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.263 (BCF = 18.34)
Log BAF Arnot-Gobas method (upper trophic) = 1.263 (BAF = 18.34)
log Kow used: 2.36 (estimated)
Volatilization from Water:
Henry LC: 5.21E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.799E+010 hours (7.496E+008 days)
Half-Life from Model Lake : 1.962E+011 hours (8.177E+009 days)
Removal In Wastewater Treatment:
Total removal: 2.76 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.66 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 3.98e-005 0.666 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr