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: 96238-92-5
SMILES : COc1cc(cc(c1OC)OC)CC2COC(C2Cc3cc(c(c(c3)OC)OC)OC)O
CHEM :
MOL FOR: C24 H32 O8
MOL WT : 448.52
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 534.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 228.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.1E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.47E-011 (Modified Grain method)
Subcooled liquid VP: 1.69E-011 mm Hg (25 deg C, Mod-Grain method)
: 2.25E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 25.78
log Kow used: 2.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.58191 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.52E-018 atm-m3/mole (1.54E-013 Pa-m3/mole)
Group Method: 2.23E-011 atm-m3/mole (2.26E-006 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.518E-015 atm-m3/mole (2.551E-010 Pa-m3/mole)
VP: 1.1E-013 mm Hg (source: MPBPVP)
WS: 25.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.67 (KowWin est)
Log Kaw used: -16.207 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.877
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2462
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8609 (months )
Biowin4 (Primary Survey Model) : 3.6460 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6928
Biowin6 (MITI Non-Linear Model): 0.1989
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6753
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): 2.25E-009 Pa (1.69E-011 mm Hg)
Log Koa (Koawin est ): 18.877
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.33E+003
Octanol/air (Koa) model: 1.85E+006
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 = 253.3902 E-12 cm3/molecule-sec
Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.507 Hrs
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 : 1.332E+005 L/kg (MCI method)
Log Koc: 5.124 (MCI method)
Koc : 102.7 L/kg (Kow method)
Log Koc: 2.012 (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 = 1.430 (BCF = 26.89 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8695 days (HL = 0.1351 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.403 (BCF = 25.31)
Log BAF Arnot-Gobas method (upper trophic) = 1.403 (BAF = 25.31)
log Kow used: 2.67 (estimated)
Volatilization from Water:
Henry LC: 1.52E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.158E+014 hours (3.399E+013 days)
Half-Life from Model Lake : 8.899E+015 hours (3.708E+014 days)
Removal In Wastewater Treatment:
Total removal: 3.68 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.58 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 3.81e-007 1.01 1000
Water 3.97 1.44e+003 1000
Soil 60.7 2.88e+003 1000
Sediment 35.3 1.3e+004 0
Persistence Time: 4.33e+003 hr