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CAS Number: 24563-03-9
SMILES : C1Oc2c(O1)cc(cc2)CC(CO)C(Cc3cc4c(cc3)OCO4)CO
CHEM :
MOL FOR: C20 H22 O6
MOL WT : 358.39
------------------------------ 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) = 4.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 506.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 215.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.63E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 4.84E-011 (Modified Grain method)
Subcooled liquid VP: 3.87E-011 mm Hg (25 deg C, Mod-Grain method)
: 5.16E-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): 1.552
log Kow used: 4.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.15314 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.57E-015 atm-m3/mole (3.62E-010 Pa-m3/mole)
Group Method: 2.45E-011 atm-m3/mole (2.48E-006 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.103E-013 atm-m3/mole (1.118E-008 Pa-m3/mole)
VP: 3.63E-013 mm Hg (source: MPBPVP)
WS: 1.55 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.16 (KowWin est)
Log Kaw used: -12.836 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.996
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.5314
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3449 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7610 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7240
Biowin6 (MITI Non-Linear Model): 0.7470
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4778
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): 5.16E-009 Pa (3.87E-011 mm Hg)
Log Koa (Koawin est ): 16.996
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 581
Octanol/air (Koa) model: 2.43E+004
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 = 114.6573 E-12 cm3/molecule-sec
Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.119 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 1815 L/kg (MCI method)
Log Koc: 3.259 (MCI method)
Koc : 327.4 L/kg (Kow method)
Log Koc: 2.515 (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 = 2.154 (BCF = 142.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2997 days (HL = 0.5015 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.271 (BCF = 186.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.271 (BAF = 186.5)
log Kow used: 4.16 (estimated)
Volatilization from Water:
Henry LC: 3.57E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.105E+011 hours (1.294E+010 days)
Half-Life from Model Lake : 3.387E+012 hours (1.411E+011 days)
Removal In Wastewater Treatment:
Total removal: 37.86 percent
Total biodegradation: 0.38 percent
Total sludge adsorption: 37.48 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 0.000844 2.24 1000
Water 11.4 900 1000
Soil 87.4 1.8e+003 1000
Sediment 1.17 8.1e+003 0
Persistence Time: 1.84e+003 hr