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CAS Number: 2321-07-5
SMILES : O=C(OC(c(c(Oc1cc(O)cc2)cc(O)c3)c3)(c12)c4cccc5)c45
CHEM : Spiro isobenzofuran-1(3H),9'- 9H xanthen -3-one, 3',6'-dihydroxy-
MOL FOR: C20 H12 O5
MOL WT : 332.32
------------------------------ 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) = 3.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 530.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 226.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.05E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 5.4E-012 (Modified Grain method)
MP (exp database): 315 dec deg C
Subcooled liquid VP: 7.38E-011 mm Hg (25 deg C, Mod-Grain method)
: 9.83E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.212
log Kow used: 3.35 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 50 mg/L (20 deg C)
Exper. Ref: DEHN,WM (1917)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.6125 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.91E-017 atm-m3/mole (9.03E-012 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: 5.513E-015 atm-m3/mole (5.586E-010 Pa-m3/mole)
VP: 4.05E-014 mm Hg (source: MPBPVP)
WS: 3.21 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.35 (KowWin est)
Log Kaw used: -14.439 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.789
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9431
Biowin2 (Non-Linear Model) : 0.9911
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4475 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6003 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5407
Biowin6 (MITI Non-Linear Model): 0.3270
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0589
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): 9.84E-009 Pa (7.38E-011 mm Hg)
Log Koa (Koawin est ): 17.789
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 305
Octanol/air (Koa) model: 1.51E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.2800 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.641 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.59E+005 L/kg (MCI method)
Log Koc: 5.413 (MCI method)
Koc : 1112 L/kg (Kow method)
Log Koc: 3.046 (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 = 1.878 (BCF = 75.47 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.3682 days (HL = 0.004284 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.809 (BCF = 6.438)
Log BAF Arnot-Gobas method (upper trophic) = 0.809 (BAF = 6.438)
log Kow used: 3.35 (estimated)
Volatilization from Water:
Henry LC: 8.91E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.198E+013 hours (4.991E+011 days)
Half-Life from Model Lake : 1.307E+014 hours (5.445E+012 days)
Removal In Wastewater Treatment:
Total removal: 10.04 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.88 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 8.61e-005 1.28 1000
Water 3.95 900 1000
Soil 52.1 1.8e+003 1000
Sediment 44 8.1e+003 0
Persistence Time: 3.15e+003 hr