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: 53947-91-4
SMILES : CC(COC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O)(C3Cc4c(O3)ccc5c4OC6COc7c
c(c(cc7C6O5)OC)OC)O
CHEM :
MOL FOR: C33 H42 O17
MOL WT : 710.69
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = -0.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 904.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.14E-029 (Modified Grain method)
VP (Pa, 25 deg C) : 4.19E-027 (Modified Grain method)
Subcooled liquid VP: 1.61E-025 mm Hg (25 deg C, Mod-Grain method)
: 2.15E-023 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 125.8
log Kow used: -0.73 (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:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.03E-033 atm-m3/mole (6.11E-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: 2.334E-031 atm-m3/mole (2.365E-026 Pa-m3/mole)
VP: 3.14E-029 mm Hg (source: MPBPVP)
WS: 126 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.73 (KowWin est)
Log Kaw used: -30.608 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 29.878
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6343
Biowin2 (Non-Linear Model) : 0.1480
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9181 (months )
Biowin4 (Primary Survey Model) : 3.8009 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0534
Biowin6 (MITI Non-Linear Model): 0.0300
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8743
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): 2.15E-023 Pa (1.61E-025 mm Hg)
Log Koa (Koawin est ): 29.878
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.4E+017
Octanol/air (Koa) model: 1.85E+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 = 411.4302 E-12 cm3/molecule-sec
Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.718 Min
Ozone Reaction:
No Ozone Reaction Estimation
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 : 3.759E+005 L/kg (MCI method)
Log Koc: 5.575 (MCI method)
Koc : 0.2805 L/kg (Kow method)
Log Koc: -0.552 (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) = -4.0969 days (HL = 8e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8966)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8966)
log Kow used: -0.73 (estimated)
Volatilization from Water:
Henry LC: 6.03E-033 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.588E+029 hours (1.079E+028 days)
Half-Life from Model Lake : 2.824E+030 hours (1.177E+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 2.78e-007 0.624 1000
Water 2.44 1.44e+003 1000
Soil 50.6 2.88e+003 1000
Sediment 47 1.3e+004 0
Persistence Time: 5.2e+003 hr