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CAS Number: 101751-72-8
SMILES : COc1cc(cc(c1OC)OC)CC2COC(=O)C2Cc3cc4c(cc3)OCO4
CHEM :
MOL FOR: C22 H24 O7
MOL WT : 400.43
------------------------------ 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) = 3.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 527.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 225.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.96E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 5.28E-009 (Modified Grain method)
Subcooled liquid VP: 5.56E-009 mm Hg (25 deg C, Mod-Grain method)
: 7.42E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.928
log Kow used: 3.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.002859 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.84E-013 atm-m3/mole (2.87E-008 Pa-m3/mole)
Group Method: 2.08E-007 atm-m3/mole (2.11E-002 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: 4.234E-012 atm-m3/mole (4.290E-007 Pa-m3/mole)
VP: 3.96E-011 mm Hg (source: MPBPVP)
WS: 4.93 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.27 (KowWin est)
Log Kaw used: -10.935 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.205
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.5000
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0142 (months )
Biowin4 (Primary Survey Model) : 3.7475 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8360
Biowin6 (MITI Non-Linear Model): 0.6568
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7774
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): 7.41E-007 Pa (5.56E-009 mm Hg)
Log Koa (Koawin est ): 14.205
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.05
Octanol/air (Koa) model: 39.4
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.993
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 211.0434 E-12 cm3/molecule-sec
Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.608 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.995 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.025E+005 L/kg (MCI method)
Log Koc: 5.306 (MCI method)
Koc : 602.7 L/kg (Kow method)
Log Koc: 2.780 (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 = 1.823 (BCF = 66.54 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0570 days (HL = 0.08771 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.492 (BCF = 31.05)
Log BAF Arnot-Gobas method (upper trophic) = 1.492 (BAF = 31.05)
log Kow used: 3.27 (estimated)
Volatilization from Water:
Henry LC: 2.08E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5635 hours (234.8 days)
Half-Life from Model Lake : 6.164E+004 hours (2568 days)
Removal In Wastewater Treatment:
Total removal: 8.77 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.62 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0165 1.22 1000
Water 4.21 1.44e+003 1000
Soil 43.5 2.88e+003 1000
Sediment 52.3 1.3e+004 0
Persistence Time: 3.33e+003 hr