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CAS Number: 2880-58-2
SMILES : COC1=CC(=O)C=CC1(=O)
CHEM :
MOL FOR: C7 H6 O3
MOL WT : 138.12
------------------------------ 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) = 0.04
Log Kow (Exper. database match) = -0.06
Exper. Ref: HUANG,JX ET AL. (1985)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 253.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 49.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0215 (Modified Grain method)
VP (Pa, 25 deg C) : 2.87 (Modified Grain method)
Subcooled liquid VP: 0.0362 mm Hg (25 deg C, Mod-Grain method)
: 4.82 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.593e+004
log Kow used: -0.06 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2738e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Quinones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.02E-010 atm-m3/mole (8.13E-005 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: 4.073E-008 atm-m3/mole (4.127E-003 Pa-m3/mole)
VP: 0.0215 mm Hg (source: MPBPVP)
WS: 9.59E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.06 (exp database)
Log Kaw used: -7.484 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.424
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3481
Biowin2 (Non-Linear Model) : 0.0360
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8403 (weeks )
Biowin4 (Primary Survey Model) : 3.5943 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5571
Biowin6 (MITI Non-Linear Model): 0.5505
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5051
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): 4.83 Pa (0.0362 mm Hg)
Log Koa (Koawin est ): 7.424
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.22E-007
Octanol/air (Koa) model: 6.52E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.24E-005
Mackay model : 4.97E-005
Octanol/air (Koa) model: 0.000521
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.9244 E-12 cm3/molecule-sec
Half-Life = 0.632 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.584 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec
Half-Life = 1.091 Days (at 7E11 mol/cm3)
Half-Life = 26.194 Hrs
Fraction sorbed to airborne particulates (phi):
3.61E-005 (Junge-Pankow, Mackay avg)
0.000521 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 17.29 L/kg (MCI method)
Log Koc: 1.238 (MCI method)
Koc : 50.25 L/kg (Kow method)
Log Koc: 1.701 (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) = -1.7514 days (HL = 0.01772 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.031 (BCF = 0.9315)
Log BAF Arnot-Gobas method (upper trophic) = -0.031 (BAF = 0.9315)
log Kow used: -0.06 (expkow database)
Volatilization from Water:
Henry LC: 8.02E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.58E+005 hours (3.575E+004 days)
Half-Life from Model Lake : 9.36E+006 hours (3.9E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.0162 9.6 1000
Water 27.6 360 1000
Soil 72.3 720 1000
Sediment 0.0706 3.24e+003 0
Persistence Time: 659 hr