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CAS Number: 76844-67-2
SMILES : COc1c(ccc(c1)C2=CC(=O)c3c(O2)c(c(c(c3O)O)OC)OC)O
CHEM :
MOL FOR: C18 H16 O8
MOL WT : 360.32
------------------------------ 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) = 2.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 535.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 229.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.38E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 4.5E-011 (Modified Grain method)
Subcooled liquid VP: 5.26E-011 mm Hg (25 deg C, Mod-Grain method)
: 7.02E-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): 33.91
log Kow used: 2.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 57.237 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 : 1.06E-020 atm-m3/mole (1.07E-015 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: 4.726E-015 atm-m3/mole (4.788E-010 Pa-m3/mole)
VP: 3.38E-013 mm Hg (source: MPBPVP)
WS: 33.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.58 (KowWin est)
Log Kaw used: -18.363 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.943
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4579
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3171 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7332 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7636
Biowin6 (MITI Non-Linear Model): 0.5400
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7999
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): 7.01E-009 Pa (5.26E-011 mm Hg)
Log Koa (Koawin est ): 20.943
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 428
Octanol/air (Koa) model: 2.15E+008
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 = 233.3238 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.550 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):
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 : 1.986E+004 L/kg (MCI method)
Log Koc: 4.298 (MCI method)
Koc : 1446 L/kg (Kow method)
Log Koc: 3.160 (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 = 0.781 (BCF = 6.04 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2701 days (HL = 0.00537 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.579 (BCF = 3.792)
Log BAF Arnot-Gobas method (upper trophic) = 0.579 (BAF = 3.792)
log Kow used: 2.58 (estimated)
Volatilization from Water:
Henry LC: 1.06E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.048E+017 hours (4.369E+015 days)
Half-Life from Model Lake : 1.144E+018 hours (4.766E+016 days)
Removal In Wastewater Treatment:
Total removal: 3.34 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.24 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 1.79e-009 0.775 1000
Water 9.44 900 1000
Soil 79.8 1.8e+003 1000
Sediment 10.8 8.1e+003 0
Persistence Time: 2.06e+003 hr