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: 69394-17-8
SMILES : COc1c(ccc(c1)C2C(c3cc(cc(c3O2)OC)CC4COC(=O)C4Cc5cc(c6c(c5)C(C(O6)c7cc
(c(cc7)O)OC)CO)OC)CO)O
CHEM :
MOL FOR: C40 H42 O12
MOL WT : 714.77
------------------------------ 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) = 5.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 925.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.72E-029 (Modified Grain method)
VP (Pa, 25 deg C) : 7.63E-027 (Modified Grain method)
Subcooled liquid VP: 2.93E-025 mm Hg (25 deg C, Mod-Grain method)
: 3.91E-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): 0.0011
log Kow used: 5.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.9189e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.99E-030 atm-m3/mole (2.01E-025 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: 4.891E-026 atm-m3/mole (4.955E-021 Pa-m3/mole)
VP: 5.72E-029 mm Hg (source: MPBPVP)
WS: 0.0011 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.16 (KowWin est)
Log Kaw used: -28.090 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 33.250
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 2.1407
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5444 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.5723 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6284
Biowin6 (MITI Non-Linear Model): 0.1388
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9011
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): 3.91E-023 Pa (2.93E-025 mm Hg)
Log Koa (Koawin est ): 33.250
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.68E+016
Octanol/air (Koa) model: 4.37E+020
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 = 240.6752 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.533 Hrs
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 : 1.799E+008 L/kg (MCI method)
Log Koc: 8.255 (MCI method)
Koc : 2169 L/kg (Kow method)
Log Koc: 3.336 (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 = 2.815 (BCF = 652.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.7444 days (HL = 0.001801 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.093 (BCF = 12.38)
Log BAF Arnot-Gobas method (upper trophic) = 1.093 (BAF = 12.38)
log Kow used: 5.16 (estimated)
Volatilization from Water:
Henry LC: 1.99E-030 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.866E+026 hours (3.277E+025 days)
Half-Life from Model Lake : 8.581E+027 hours (3.575E+026 days)
Removal In Wastewater Treatment:
Total removal: 82.17 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 81.46 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 1.72e-005 1.07 1000
Water 0.55 4.32e+003 1000
Soil 52.1 8.64e+003 1000
Sediment 47.4 3.89e+004 0
Persistence Time: 1.51e+004 hr