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: 68039-19-0
SMILES : O(K)C(=O)C7OC(OC2C(C)(C)C3CCC1(C)C5(C(=CC(=O)C1C3(C)CC2)C4CC(C(=O)O)(
C)CCC4(C)CC5)C)C(OC6OC(C(=O)O)C(O)C(O)C6O)C(O)C7O
CHEM :
MOL FOR: C42 H61 O16 K1
MOL WT : 861.04
------------------------------ 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) = -0.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1230.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.28E-041 (Modified Grain method)
VP (Pa, 25 deg C) : 3.04E-039 (Modified Grain method)
Subcooled liquid VP: 1.17E-037 mm Hg (25 deg C, Mod-Grain method)
: 1.56E-035 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 24.26
log Kow used: -0.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3014e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 4.670E-032 atm-m3/mole (4.732E-027 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 24.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.1187
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9443 (months )
Biowin4 (Primary Survey Model) : 3.4826 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5032
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.5244
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): 1.56E-035 Pa (1.17E-037 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.92E+029
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 222.6512 E-12 cm3/molecule-sec
Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.576 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.772E+005 L/kg (MCI method)
Log Koc: 5.679 (MCI method)
Koc : 0.06654 L/kg (Kow method)
Log Koc: -1.177 (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) = -0.0810 days (HL = 0.8298 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.749 (BCF = 56.1)
Log BAF Arnot-Gobas method (upper trophic) = 1.749 (BAF = 56.11)
log Kow used: 2.80 (expkow database)
Volatilization from Water:
Henry LC: 1.06E-042 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.614E+039 hours (6.723E+037 days)
Half-Life from Model Lake : 1.76E+040 hours (7.334E+038 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 6.51e-005 1.1 1000
Water 2.19 1.44e+003 1000
Soil 48.9 2.88e+003 1000
Sediment 48.9 1.3e+004 0
Persistence Time: 5.36e+003 hr