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CAS Number: 486-35-1
SMILES : c12OC(=O)C=Cc1ccc(O)c2O
CHEM :
MOL FOR: C9 H6 O4
MOL WT : 178.15
------------------------------ 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) = 0.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 367.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 138.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.91E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.19E-006 (Modified Grain method)
MP (exp database): 262 deg C
Subcooled liquid VP: 3.5E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000467 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.213e+004
log Kow used: 0.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3763e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.52E-014 atm-m3/mole (7.62E-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: 2.896E-014 atm-m3/mole (2.934E-009 Pa-m3/mole)
VP: 8.91E-009 mm Hg (source: MPBPVP)
WS: 7.21E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.55 (KowWin est)
Log Kaw used: -11.512 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.062
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0685
Biowin2 (Non-Linear Model) : 0.9983
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0585 (weeks )
Biowin4 (Primary Survey Model) : 3.8991 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6832
Biowin6 (MITI Non-Linear Model): 0.7508
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8315
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): 0.000467 Pa (3.5E-006 mm Hg)
Log Koa (Koawin est ): 12.062
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00643
Octanol/air (Koa) model: 0.283
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.188
Mackay model : 0.34
Octanol/air (Koa) model: 0.958
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.8064 E-12 cm3/molecule-sec
Half-Life = 0.316 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.797 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.264 (Junge-Pankow, Mackay avg)
0.958 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 214.8 L/kg (MCI method)
Log Koc: 2.332 (MCI method)
Koc : 31.44 L/kg (Kow method)
Log Koc: 1.497 (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) = -2.7299 days (HL = 0.001863 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.018 (BCF = 0.9603)
Log BAF Arnot-Gobas method (upper trophic) = -0.018 (BAF = 0.9603)
log Kow used: 0.55 (estimated)
Volatilization from Water:
Henry LC: 7.52E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.039E+010 hours (4.33E+008 days)
Half-Life from Model Lake : 1.134E+011 hours (4.724E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 1.17e-005 4.81 1000
Water 17.7 360 1000
Soil 82.1 720 1000
Sediment 0.178 3.24e+003 0
Persistence Time: 764 hr