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CAS Number: 480-47-7
SMILES : C1C(OC(=O)c2c1cccc2O)c3ccc(cc3)O
CHEM : 8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydroisochromen-1-one
MOL FOR: C15 H12 O4
MOL WT : 256.26
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 447.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 185.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.21E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 5.62E-008 (Modified Grain method)
Subcooled liquid VP: 2E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.67E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 174.5
log Kow used: 3.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 45.21 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Salicylates
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.86E-011 atm-m3/mole (1.88E-006 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: 8.135E-013 atm-m3/mole (8.243E-008 Pa-m3/mole)
VP: 4.21E-010 mm Hg (source: MPBPVP)
WS: 175 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.13 (KowWin est)
Log Kaw used: -9.119 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.249
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0860
Biowin2 (Non-Linear Model) : 0.9971
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8110 (weeks )
Biowin4 (Primary Survey Model) : 3.7178 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4140
Biowin6 (MITI Non-Linear Model): 0.3845
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4127
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): 2.67E-006 Pa (2E-008 mm Hg)
Log Koa (Koawin est ): 12.249
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.13
Octanol/air (Koa) model: 0.436
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.976
Mackay model : 0.989
Octanol/air (Koa) model: 0.972
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 120.8437 E-12 cm3/molecule-sec
Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.062 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.982 (Junge-Pankow, Mackay avg)
0.972 (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 : 840.4 L/kg (Kow method)
Log Koc: 2.924 (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 v3.00):
Log BCF from regression-based method = 1.735 (BCF = 54.38 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0514 days (HL = 0.008884 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.794 (BCF = 6.217)
Log BAF Arnot-Gobas method (upper trophic) = 0.794 (BAF = 6.217)
log Kow used: 3.13 (estimated)
Volatilization from Water:
Henry LC: 1.86E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.039E+007 hours (2.1E+006 days)
Half-Life from Model Lake : 5.497E+008 hours (2.29E+007 days)
Removal In Wastewater Treatment:
Total removal: 6.96 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.83 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 0.0161 2.12 1000
Water 15.9 360 1000
Soil 80.5 720 1000
Sediment 3.62 3.24e+003 0
Persistence Time: 768 hr