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CAS Number: 76948-72-6
SMILES : O=C3Oc2c1OC(C(Oc1c(OC)cc2C=C3)c4ccc(O)c(OC)c4)CO
CHEM :
MOL FOR: C20 H18 O8
MOL WT : 386.36
------------------------------ 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) = 1.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 571.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 246.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.48E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 5.98E-013 (Modified Grain method)
Subcooled liquid VP: 1.12E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.5E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 543.6
log Kow used: 1.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 164.18 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.53E-020 atm-m3/mole (1.55E-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: 4.190E-018 atm-m3/mole (4.245E-013 Pa-m3/mole)
VP: 4.48E-015 mm Hg (source: MPBPVP)
WS: 544 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.57 (KowWin est)
Log Kaw used: -18.204 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.774
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.5400
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4694 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9969 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0109
Biowin6 (MITI Non-Linear Model): 0.8507
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.3441
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): 1.49E-010 Pa (1.12E-012 mm Hg)
Log Koa (Koawin est ): 19.774
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.01E+004
Octanol/air (Koa) model: 1.46E+007
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 = 226.4858 E-12 cm3/molecule-sec
Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.567 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 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 : 3922 L/kg (MCI method)
Log Koc: 3.594 (MCI method)
Koc : 39.37 L/kg (Kow method)
Log Koc: 1.595 (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 = 0.451 (BCF = 2.822 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.6468 days (HL = 0.002255 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.195 (BCF = 1.567)
Log BAF Arnot-Gobas method (upper trophic) = 0.195 (BAF = 1.567)
log Kow used: 1.57 (estimated)
Volatilization from Water:
Henry LC: 1.53E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.522E+016 hours (3.134E+015 days)
Half-Life from Model Lake : 8.206E+017 hours (3.419E+016 days)
Removal In Wastewater Treatment:
Total removal: 2.00 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.90 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 1.44e-007 1.04 1000
Water 11 900 1000
Soil 86.6 1.8e+003 1000
Sediment 2.47 8.1e+003 0
Persistence Time: 1.89e+003 hr