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CAS Number: 13241-33-3
SMILES : c42OC(c3cc(O)c(OC)cc3)CC(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5OC1OC(C)C(O)C
(O)C1O)c2
CHEM :
MOL FOR: C28 H34 O15
MOL WT : 610.57
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -0.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 867.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.9E-028 (Modified Grain method)
VP (Pa, 25 deg C) : 9.2E-026 (Modified Grain method)
Subcooled liquid VP: 3.54E-024 mm Hg (25 deg C, Mod-Grain method)
: 4.71E-022 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2041
log Kow used: -0.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.47E-033 atm-m3/mole (4.53E-028 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: 2.716E-031 atm-m3/mole (2.752E-026 Pa-m3/mole)
VP: 6.9E-028 mm Hg (source: MPBPVP)
WS: 2.04E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.69 (KowWin est)
Log Kaw used: -30.738 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 30.048
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0013
Biowin2 (Non-Linear Model) : 0.2435
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6996 (weeks-months)
Biowin4 (Primary Survey Model) : 4.0028 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9245
Biowin6 (MITI Non-Linear Model): 0.0340
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8618
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): 4.72E-022 Pa (3.54E-024 mm Hg)
Log Koa (Koawin est ): 30.048
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.36E+015
Octanol/air (Koa) model: 2.74E+017
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 = 372.3451 E-12 cm3/molecule-sec
Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.683 Min
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 : 2072 L/kg (MCI method)
Log Koc: 3.316 (MCI method)
Koc : 1.23 L/kg (Kow method)
Log Koc: 0.090 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.8181 days (HL = 0.000152 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8969)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8969)
log Kow used: -0.69 (estimated)
Volatilization from Water:
Henry LC: 4.47E-033 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.236E+029 hours (1.349E+028 days)
Half-Life from Model Lake : 3.531E+030 hours (1.471E+029 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 2.62e-008 0.69 1000
Water 11.3 900 1000
Soil 87.4 1.8e+003 1000
Sediment 1.33 8.1e+003 0
Persistence Time: 1.86e+003 hr