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CAS Number: 33803-42-8
SMILES : COc1c(cc(c2c1OC(=C(C2(=O))OC)c3ccccc3)O)O
CHEM :
MOL FOR: C17 H14 O6
MOL WT : 314.30
------------------------------ 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) = 2.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 475.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 201.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.06E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 5.41E-009 (Modified Grain method)
Subcooled liquid VP: 2.95E-009 mm Hg (25 deg C, Mod-Grain method)
: 3.93E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 83.41
log Kow used: 2.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3239.8 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 : 1.91E-014 atm-m3/mole (1.94E-009 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: 2.013E-013 atm-m3/mole (2.040E-008 Pa-m3/mole)
VP: 4.06E-011 mm Hg (source: MPBPVP)
WS: 83.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.44 (KowWin est)
Log Kaw used: -12.107 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.547
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8809
Biowin2 (Non-Linear Model) : 0.9414
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4920 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6008 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4654
Biowin6 (MITI Non-Linear Model): 0.1916
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1909
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): 3.93E-007 Pa (2.95E-009 mm Hg)
Log Koa (Koawin est ): 14.547
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.63
Octanol/air (Koa) model: 86.5
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.996
Mackay model : 0.998
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 251.9892 E-12 cm3/molecule-sec
Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.509 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 52.500000 E-17 cm3/molecule-sec
Half-Life = 0.022 Days (at 7E11 mol/cm3)
Half-Life = 31.433 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.997 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 665.6 L/kg (MCI method)
Log Koc: 2.823 (MCI method)
Koc : 668.8 L/kg (Kow method)
Log Koc: 2.825 (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 = 0.692 (BCF = 4.921 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7532 days (HL = 0.01765 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.745 (BCF = 5.558)
Log BAF Arnot-Gobas method (upper trophic) = 0.745 (BAF = 5.558)
log Kow used: 2.44 (estimated)
Volatilization from Water:
Henry LC: 1.91E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.434E+010 hours (2.264E+009 days)
Half-Life from Model Lake : 5.928E+011 hours (2.47E+010 days)
Removal In Wastewater Treatment:
Total removal: 2.94 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.84 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 5.75e-005 0.346 1000
Water 12.2 900 1000
Soil 87.3 1.8e+003 1000
Sediment 0.448 8.1e+003 0
Persistence Time: 1.81e+003 hr