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CAS Number: 81426-14-4
SMILES : CC(=O)OC12COC(C1COC2c3cc(c(cc3)O)OC)c4cc(c(cc4)O)OC
CHEM :
MOL FOR: C22 H24 O8
MOL WT : 416.43
------------------------------ 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) = 1.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 529.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 226.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.49E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 7.33E-011 (Modified Grain method)
Subcooled liquid VP: 7.92E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.06E-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): 121.4
log Kow used: 1.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 933.36 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.40E-022 atm-m3/mole (3.44E-017 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: 2.478E-015 atm-m3/mole (2.511E-010 Pa-m3/mole)
VP: 5.49E-013 mm Hg (source: MPBPVP)
WS: 121 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.52 (KowWin est)
Log Kaw used: -19.857 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.377
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3403
Biowin2 (Non-Linear Model) : 0.2510
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1862 (months )
Biowin4 (Primary Survey Model) : 3.5366 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4894
Biowin6 (MITI Non-Linear Model): 0.1686
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2690
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): 1.06E-008 Pa (7.92E-011 mm Hg)
Log Koa (Koawin est ): 21.377
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 284
Octanol/air (Koa) model: 5.85E+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 = 104.0346 E-12 cm3/molecule-sec
Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.234 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 3235 L/kg (MCI method)
Log Koc: 3.510 (MCI method)
Koc : 92.17 L/kg (Kow method)
Log Koc: 1.965 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.595E-004 L/mol-sec
Kb Half-Life at pH 8: 33.304 years
Kb Half-Life at pH 7: 333.037 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.671 (BCF = 4.69 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.9219 days (HL = 0.001197 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.178 (BCF = 1.506)
Log BAF Arnot-Gobas method (upper trophic) = 0.178 (BAF = 1.506)
log Kow used: 1.52 (estimated)
Volatilization from Water:
Henry LC: 3.4E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.514E+018 hours (1.464E+017 days)
Half-Life from Model Lake : 3.833E+019 hours (1.597E+018 days)
Removal In Wastewater Treatment:
Total removal: 1.98 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.89 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-011 2.47 1000
Water 8.62 1.44e+003 1000
Soil 89.4 2.88e+003 1000
Sediment 2.01 1.3e+004 0
Persistence Time: 2.91e+003 hr