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: 87453-35-8
SMILES : CC1=CCC(C(C1CCC2C(=C)CCC3C2(CCC(C3(C)C)OC4C(C(C(CO4)O)O)O)C)(C)CCC(=O
)O)C(=C)C
CHEM :
MOL FOR: C35 H56 O7
MOL WT : 588.83
------------------------------ 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) = 9.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 692.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 302.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.71E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 6.28E-019 (Modified Grain method)
Subcooled liquid VP: 5.91E-018 mm Hg (25 deg C, Mod-Grain method)
: 7.88E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.502e-006
log Kow used: 9.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.069454 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.59E-016 atm-m3/mole (4.65E-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: 8.106E-016 atm-m3/mole (8.213E-011 Pa-m3/mole)
VP: 4.71E-021 mm Hg (source: MPBPVP)
WS: 4.5E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.39 (KowWin est)
Log Kaw used: -13.727 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.117
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2304
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0887 (months )
Biowin4 (Primary Survey Model) : 3.2923 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2922
Biowin6 (MITI Non-Linear Model): 0.0008
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2022
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): 7.88E-016 Pa (5.91E-018 mm Hg)
Log Koa (Koawin est ): 23.117
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.81E+009
Octanol/air (Koa) model: 3.21E+010
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 = 280.0966 E-12 cm3/molecule-sec
Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.494 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 45.400002 E-17 cm3/molecule-sec
Half-Life = 0.025 Days (at 7E11 mol/cm3)
Half-Life = 36.349 Min
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 : 6.014E+004 L/kg (MCI method)
Log Koc: 4.779 (MCI method)
Koc : 2.216E+004 L/kg (Kow method)
Log Koc: 4.346 (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) = 2.4936 days (HL = 311.6 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.151 (BCF = 141.7)
Log BAF Arnot-Gobas method (upper trophic) = 5.724 (BAF = 5.297e+005)
log Kow used: 9.39 (estimated)
Volatilization from Water:
Henry LC: 4.59E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.095E+012 hours (1.29E+011 days)
Half-Life from Model Lake : 3.377E+013 hours (1.407E+012 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.0105 0.365 1000
Water 13.8 1.44e+003 1000
Soil 85.7 2.88e+003 1000
Sediment 0.532 1.3e+004 0
Persistence Time: 1.64e+003 hr