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CAS Number: 38183-04-9
SMILES : c1ccc(cc1)C2=CC(=O)c3cc(c(cc3O2)O)O
CHEM :
MOL FOR: C15 H10 O4
MOL WT : 254.24
------------------------------ 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) = 2.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 429.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 179.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.57E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.09E-007 (Modified Grain method)
Subcooled liquid VP: 6.38E-008 mm Hg (25 deg C, Mod-Grain method)
: 8.51E-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): 568.4
log Kow used: 2.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 620.15 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.91E-016 atm-m3/mole (3.96E-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: 9.240E-013 atm-m3/mole (9.363E-008 Pa-m3/mole)
VP: 1.57E-009 mm Hg (source: MPBPVP)
WS: 568 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.55 (KowWin est)
Log Kaw used: -13.796 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.346
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1250
Biowin2 (Non-Linear Model) : 0.9919
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6915 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6201 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4609
Biowin6 (MITI Non-Linear Model): 0.3076
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2603
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): 8.51E-006 Pa (6.38E-008 mm Hg)
Log Koa (Koawin est ): 16.346
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.353
Octanol/air (Koa) model: 5.45E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.927
Mackay model : 0.966
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 230.6950 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):
0.946 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2329 L/kg (MCI method)
Log Koc: 3.367 (MCI method)
Koc : 833.3 L/kg (Kow method)
Log Koc: 2.921 (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 = 0.763 (BCF = 5.793 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5986 days (HL = 0.0252 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.890 (BCF = 7.766)
Log BAF Arnot-Gobas method (upper trophic) = 0.890 (BAF = 7.766)
log Kow used: 2.55 (estimated)
Volatilization from Water:
Henry LC: 3.91E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.388E+012 hours (9.948E+010 days)
Half-Life from Model Lake : 2.605E+013 hours (1.085E+012 days)
Removal In Wastewater Treatment:
Total removal: 3.25 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.14 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 5.13e-008 0.781 1000
Water 11.3 900 1000
Soil 87.3 1.8e+003 1000
Sediment 1.49 8.1e+003 0
Persistence Time: 1.86e+003 hr