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: 35536-76-6
SMILES : CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CC=C3C2)O)C6=CC(=O)OC6)C)C)O)O)
O
CHEM :
MOL FOR: C29 H42 O8
MOL WT : 518.65
------------------------------ 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) = 2.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 672.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 293.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.82E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 3.76E-018 (Modified Grain method)
Subcooled liquid VP: 2.73E-017 mm Hg (25 deg C, Mod-Grain method)
: 3.64E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.298
log Kow used: 2.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 26729 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.03E-016 atm-m3/mole (1.04E-011 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: 2.319E-021 atm-m3/mole (2.350E-016 Pa-m3/mole)
VP: 2.82E-020 mm Hg (source: MPBPVP)
WS: 8.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.13 (KowWin est)
Log Kaw used: -14.376 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.506
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0955
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0194 (months )
Biowin4 (Primary Survey Model) : 3.2370 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5052
Biowin6 (MITI Non-Linear Model): 0.0072
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2218
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): 3.64E-015 Pa (2.73E-017 mm Hg)
Log Koa (Koawin est ): 16.506
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.24E+008
Octanol/air (Koa) model: 7.87E+003
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 = 219.6337 E-12 cm3/molecule-sec
Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.584 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec
Half-Life = 0.077 Days (at 7E11 mol/cm3)
Half-Life = 1.860 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 : 1.081E+004 L/kg (MCI method)
Log Koc: 4.034 (MCI method)
Koc : 10.8 L/kg (Kow method)
Log Koc: 1.034 (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 = 1.070 (BCF = 11.75 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3249 days (HL = 0.04732 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.863 (BCF = 7.297)
Log BAF Arnot-Gobas method (upper trophic) = 0.863 (BAF = 7.297)
log Kow used: 2.13 (estimated)
Volatilization from Water:
Henry LC: 1.03E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.295E+013 hours (5.394E+011 days)
Half-Life from Model Lake : 1.412E+014 hours (5.884E+012 days)
Removal In Wastewater Treatment:
Total removal: 2.38 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.29 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 0.0183 0.718 1000
Water 12 1.44e+003 1000
Soil 78.1 2.88e+003 1000
Sediment 9.88 1.3e+004 0
Persistence Time: 1.81e+003 hr