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CAS Number: 2034-65-3
SMILES : c1cc(ccc1C2=C(C(=O)c3ccc(cc3O2)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) = 1.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 480.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 203.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.49E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.26E-009 (Modified Grain method)
Subcooled liquid VP: 7.32E-010 mm Hg (25 deg C, Mod-Grain method)
: 9.75E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2636
log Kow used: 1.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 659.18 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.84E-016 atm-m3/mole (4.90E-011 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: 1.280E-015 atm-m3/mole (1.297E-010 Pa-m3/mole)
VP: 9.49E-012 mm Hg (source: MPBPVP)
WS: 2.64E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.66 (KowWin est)
Log Kaw used: -13.704 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.364
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1480
Biowin2 (Non-Linear Model) : 0.9802
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7941 (weeks )
Biowin4 (Primary Survey Model) : 3.7216 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5683
Biowin6 (MITI Non-Linear Model): 0.4261
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2484
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): 9.76E-008 Pa (7.32E-010 mm Hg)
Log Koa (Koawin est ): 15.364
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 30.7
Octanol/air (Koa) model: 568
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 238.9200 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.537 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):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 183.4 L/kg (MCI method)
Log Koc: 2.263 (MCI method)
Koc : 104 L/kg (Kow method)
Log Koc: 2.017 (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 = 0.179 (BCF = 1.509 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4690 days (HL = 0.03397 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.514 (BCF = 3.262)
Log BAF Arnot-Gobas method (upper trophic) = 0.514 (BAF = 3.262)
log Kow used: 1.66 (estimated)
Volatilization from Water:
Henry LC: 4.84E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.989E+012 hours (8.286E+010 days)
Half-Life from Model Lake : 2.169E+013 hours (9.039E+011 days)
Removal In Wastewater Treatment:
Total removal: 2.03 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.94 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 1.41e-005 0.762 1000
Water 17.9 360 1000
Soil 81.9 720 1000
Sediment 0.16 3.24e+003 0
Persistence Time: 761 hr