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CAS Number: 13509-93-8
SMILES : COc1c(cc(cc1)C2=CC(=O)c3c(O2)c(c(c(c3O)O)OC)OC)OC
CHEM :
MOL FOR: C19 H18 O8
MOL WT : 374.35
------------------------------ 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) = 2.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 524.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 223.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.37E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.12E-010 (Modified Grain method)
Subcooled liquid VP: 1.13E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.5E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 15.43
log Kow used: 2.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 44.768 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 : 6.03E-018 atm-m3/mole (6.11E-013 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: 2.672E-014 atm-m3/mole (2.707E-009 Pa-m3/mole)
VP: 8.37E-013 mm Hg (source: MPBPVP)
WS: 15.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.88 (KowWin est)
Log Kaw used: -15.608 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.488
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4673
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1716 (months )
Biowin4 (Primary Survey Model) : 3.7504 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8533
Biowin6 (MITI Non-Linear Model): 0.6477
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8176
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): 1.51E-008 Pa (1.13E-010 mm Hg)
Log Koa (Koawin est ): 18.488
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 199
Octanol/air (Koa) model: 7.55E+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 = 234.0134 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.548 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 : 4.733E+004 L/kg (MCI method)
Log Koc: 4.675 (MCI method)
Koc : 1443 L/kg (Kow method)
Log Koc: 3.159 (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 = 0.979 (BCF = 9.531 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5653 days (HL = 0.02721 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.000 (BCF = 10)
Log BAF Arnot-Gobas method (upper trophic) = 1.000 (BAF = 10)
log Kow used: 2.88 (estimated)
Volatilization from Water:
Henry LC: 6.03E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.879E+014 hours (7.828E+012 days)
Half-Life from Model Lake : 2.049E+015 hours (8.539E+013 days)
Removal In Wastewater Treatment:
Total removal: 4.79 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.67 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 2.67e-007 0.773 1000
Water 5.9 1.44e+003 1000
Soil 73.4 2.88e+003 1000
Sediment 20.7 1.3e+004 0
Persistence Time: 3.58e+003 hr