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: 98751-76-9
SMILES : CC1CCC2(C1(C3(C4(C5(C(O3)(C6C2(C4(CC6(O5)C(C)C)O)C)O)C)O)O)O)O
CHEM :
MOL FOR: C20 H30 O8
MOL WT : 398.46
------------------------------ 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) = 3.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 500.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 212.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.89E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 2.52E-011 (Modified Grain method)
Subcooled liquid VP: 1.88E-011 mm Hg (25 deg C, Mod-Grain method)
: 2.5E-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): 7.247
log Kow used: 3.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.76E-018 atm-m3/mole (2.79E-013 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: 1.367E-014 atm-m3/mole (1.385E-009 Pa-m3/mole)
VP: 1.89E-013 mm Hg (source: MPBPVP)
WS: 7.25 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.09 (KowWin est)
Log Kaw used: -15.948 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.038
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.7922
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.3922 (recalcitrant)
Biowin4 (Primary Survey Model) : 1.8724 (months )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1737
Biowin6 (MITI Non-Linear Model): 0.0058
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.5313
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): 2.51E-009 Pa (1.88E-011 mm Hg)
Log Koa (Koawin est ): 19.038
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.2E+003
Octanol/air (Koa) model: 2.68E+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 = 38.1998 E-12 cm3/molecule-sec
Half-Life = 0.280 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.360 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 : 585.5 L/kg (MCI method)
Log Koc: 2.768 (MCI method)
Koc : 42.68 L/kg (Kow method)
Log Koc: 1.630 (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 = 1.703 (BCF = 50.48 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8363 days (HL = 0.1458 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.611 (BCF = 40.81)
Log BAF Arnot-Gobas method (upper trophic) = 1.611 (BAF = 40.81)
log Kow used: 3.09 (estimated)
Volatilization from Water:
Henry LC: 2.76E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.234E+014 hours (1.764E+013 days)
Half-Life from Model Lake : 4.619E+015 hours (1.925E+014 days)
Removal In Wastewater Treatment:
Total removal: 6.53 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.40 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 3.6e-007 6.72 1000
Water 5.98 4.32e+003 1000
Soil 93.8 8.64e+003 1000
Sediment 0.252 3.89e+004 0
Persistence Time: 6.91e+003 hr