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CAS Number: 482-82-6
SMILES : c1ccc(cc1)C2=CC(=O)Oc3c2cc(c(c3)O)O
CHEM :
MOL FOR: C15 H10 O4
MOL WT : 254.24
------------------------------ 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) = 1.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 450.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 189.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.92E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 3.89E-008 (Modified Grain method)
Subcooled liquid VP: 1.55E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.06E-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): 4337
log Kow used: 1.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4458.8 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 : 3.37E-015 atm-m3/mole (3.41E-010 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: 2.252E-014 atm-m3/mole (2.282E-009 Pa-m3/mole)
VP: 2.92E-010 mm Hg (source: MPBPVP)
WS: 4.34E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.51 (KowWin est)
Log Kaw used: -12.861 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.371
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1604
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9123 (weeks )
Biowin4 (Primary Survey Model) : 3.7942 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4917
Biowin6 (MITI Non-Linear Model): 0.3725
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6460
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): 2.07E-006 Pa (1.55E-008 mm Hg)
Log Koa (Koawin est ): 14.371
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.45
Octanol/air (Koa) model: 57.7
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.981
Mackay model : 0.991
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 54.7746 E-12 cm3/molecule-sec
Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.343 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec
Half-Life = 0.045 Days (at 7E11 mol/cm3)
Half-Life = 1.091 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.986 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7558 L/kg (MCI method)
Log Koc: 3.878 (MCI method)
Koc : 106.8 L/kg (Kow method)
Log Koc: 2.028 (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 = 0.666 (BCF = 4.635 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.4273 days (HL = 0.003739 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.175 (BCF = 1.497)
Log BAF Arnot-Gobas method (upper trophic) = 0.175 (BAF = 1.497)
log Kow used: 1.51 (estimated)
Volatilization from Water:
Henry LC: 3.37E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.77E+011 hours (1.154E+010 days)
Half-Life from Model Lake : 3.022E+012 hours (1.259E+011 days)
Removal In Wastewater Treatment:
Total removal: 1.98 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.88 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 4.18e-006 0.885 1000
Water 15.3 360 1000
Soil 81.3 720 1000
Sediment 3.48 3.24e+003 0
Persistence Time: 809 hr