This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 53947-89-0
SMILES : CC(C)(C1C(c2c(O1)ccc3c2OC(=O)C=C3)O)OC4C(C(C(C(O4)CO)O)O)O
CHEM :
MOL FOR: C20 H24 O10
MOL WT : 424.41
------------------------------ 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) = -1.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 648.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 281.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.79E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 3.73E-017 (Modified Grain method)
Subcooled liquid VP: 1.94E-016 mm Hg (25 deg C, Mod-Grain method)
: 2.58E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.614e+004
log Kow used: -1.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.62E-021 atm-m3/mole (3.67E-016 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: 3.377E-024 atm-m3/mole (3.421E-019 Pa-m3/mole)
VP: 2.79E-019 mm Hg (source: MPBPVP)
WS: 4.61E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.56 (KowWin est)
Log Kaw used: -18.830 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.270
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7666
Biowin2 (Non-Linear Model) : 0.5786
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9138 (weeks )
Biowin4 (Primary Survey Model) : 4.0158 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0087
Biowin6 (MITI Non-Linear Model): 0.3773
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7998
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.59E-014 Pa (1.94E-016 mm Hg)
Log Koa (Koawin est ): 17.270
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.16E+008
Octanol/air (Koa) model: 4.57E+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 = 137.4491 E-12 cm3/molecule-sec
Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.934 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
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 : 41.05 L/kg (MCI method)
Log Koc: 1.613 (MCI method)
Koc : 0.1118 L/kg (Kow method)
Log Koc: -0.952 (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) = -3.6593 days (HL = 0.0002191 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8935)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8935)
log Kow used: -1.56 (estimated)
Volatilization from Water:
Henry LC: 3.62E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.332E+017 hours (1.388E+016 days)
Half-Life from Model Lake : 3.635E+018 hours (1.515E+017 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.000644 1.63 1000
Water 22.8 360 1000
Soil 77.1 720 1000
Sediment 0.0806 3.24e+003 0
Persistence Time: 708 hr