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CAS Number: 485-63-2
SMILES : c1cc(c(cc1C2=COc3cc(ccc3C2(=O))O)O)O
CHEM :
MOL FOR: C15 H10 O5
MOL WT : 270.24
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 464.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 195.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.01E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.35E-008 (Modified Grain method)
Subcooled liquid VP: 6.35E-009 mm Hg (25 deg C, Mod-Grain method)
: 8.47E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1188
log Kow used: 2.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 412.01 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.07E-020 atm-m3/mole (4.12E-015 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: 3.023E-014 atm-m3/mole (3.063E-009 Pa-m3/mole)
VP: 1.01E-010 mm Hg (source: MPBPVP)
WS: 1.19E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.07 (KowWin est)
Log Kaw used: -17.779 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.849
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1051
Biowin2 (Non-Linear Model) : 0.9757
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6905 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6318 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4693
Biowin6 (MITI Non-Linear Model): 0.2880
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2183
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): 8.47E-007 Pa (6.35E-009 mm Hg)
Log Koa (Koawin est ): 19.849
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.54
Octanol/air (Koa) model: 1.73E+007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.992
Mackay model : 0.996
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 230.8350 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.556 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec
Half-Life = 0.109 Days (at 7E11 mol/cm3)
Half-Life = 2.619 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.994 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3053 L/kg (MCI method)
Log Koc: 3.485 (MCI method)
Koc : 664 L/kg (Kow method)
Log Koc: 2.822 (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 = 0.446 (BCF = 2.793 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9231 days (HL = 0.01194 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.498 (BCF = 3.149)
Log BAF Arnot-Gobas method (upper trophic) = 0.498 (BAF = 3.149)
log Kow used: 2.07 (estimated)
Volatilization from Water:
Henry LC: 4.07E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.365E+016 hours (9.853E+014 days)
Half-Life from Model Lake : 2.58E+017 hours (1.075E+016 days)
Removal In Wastewater Treatment:
Total removal: 2.31 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.22 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 5.41e-011 0.781 1000
Water 11.1 900 1000
Soil 87 1.8e+003 1000
Sediment 1.94 8.1e+003 0
Persistence Time: 1.87e+003 hr