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CAS Number: 53250-50-3
SMILES : O(c1cc(cc(OC)c1OC)C3OC(c2cc(OC)c(OC)c(OC)c2)C(C3C)C)C
CHEM :
MOL FOR: C24 H32 O7
MOL WT : 432.52
------------------------------ 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) = 4.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 490.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 208.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.28E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 7.04E-008 (Modified Grain method)
Subcooled liquid VP: 4.65E-008 mm Hg (25 deg C, Mod-Grain method)
: 6.2E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.6513
log Kow used: 4.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.010007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.15E-014 atm-m3/mole (4.21E-009 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: 4.614E-010 atm-m3/mole (4.675E-005 Pa-m3/mole)
VP: 5.28E-010 mm Hg (source: MPBPVP)
WS: 0.651 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.06 (KowWin est)
Log Kaw used: -11.770 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.830
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9857
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8860 (months )
Biowin4 (Primary Survey Model) : 3.6767 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6398
Biowin6 (MITI Non-Linear Model): 0.2262
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7737
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): 6.2E-006 Pa (4.65E-008 mm Hg)
Log Koa (Koawin est ): 15.830
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.484
Octanol/air (Koa) model: 1.66E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.946
Mackay model : 0.975
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 227.7004 E-12 cm3/molecule-sec
Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.564 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.96 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.421E+006 L/kg (MCI method)
Log Koc: 6.153 (MCI method)
Koc : 1556 L/kg (Kow method)
Log Koc: 3.192 (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 = 2.348 (BCF = 222.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5669 days (HL = 0.2711 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.023 (BCF = 105.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.023 (BAF = 105.5)
log Kow used: 4.06 (estimated)
Volatilization from Water:
Henry LC: 4.15E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.934E+010 hours (1.223E+009 days)
Half-Life from Model Lake : 3.201E+011 hours (1.334E+010 days)
Removal In Wastewater Treatment:
Total removal: 32.88 percent
Total biodegradation: 0.34 percent
Total sludge adsorption: 32.54 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 2.59e-006 1.13 1000
Water 1.49 1.44e+003 1000
Soil 44.3 2.88e+003 1000
Sediment 54.2 1.3e+004 0
Persistence Time: 5.93e+003 hr