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: 80736-41-0
SMILES : CC(C1CCC2C1(CCC3C2CC(=O)C4C3(CC(C(C4)O)O)C)C)C(C(C(C)C(C)C)O)O
CHEM :
MOL FOR: C28 H48 O5
MOL WT : 464.69
------------------------------ 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) = 3.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 567.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 244.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.42E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 5.89E-014 (Modified Grain method)
Subcooled liquid VP: 1.05E-013 mm Hg (25 deg C, Mod-Grain method)
: 1.4E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.8529
log Kow used: 3.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1601.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.99E-012 atm-m3/mole (4.04E-007 Pa-m3/mole)
Group Method: 4.15E-023 atm-m3/mole (4.21E-018 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: 3.169E-016 atm-m3/mole (3.211E-011 Pa-m3/mole)
VP: 4.42E-016 mm Hg (source: MPBPVP)
WS: 0.853 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.69 (KowWin est)
Log Kaw used: -9.787 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.477
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8002
Biowin2 (Non-Linear Model) : 0.0466
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3654 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3660 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2015
Biowin6 (MITI Non-Linear Model): 0.0076
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5638
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): 1.4E-011 Pa (1.05E-013 mm Hg)
Log Koa (Koawin est ): 13.477
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.14E+005
Octanol/air (Koa) model: 7.36
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 84.1790 E-12 cm3/molecule-sec
Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.525 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.658E+004 L/kg (MCI method)
Log Koc: 4.823 (MCI method)
Koc : 218.2 L/kg (Kow method)
Log Koc: 2.339 (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 = 2.100 (BCF = 125.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4792 days (HL = 0.3317 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.042 (BCF = 110.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.042 (BAF = 110.2)
log Kow used: 3.69 (estimated)
Volatilization from Water:
Henry LC: 3.99E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.163E+008 hours (1.318E+007 days)
Half-Life from Model Lake : 3.451E+009 hours (1.438E+008 days)
Removal In Wastewater Treatment:
Total removal: 18.13 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 17.90 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 0.0744 3.05 1000
Water 9.35 900 1000
Soil 56.8 1.8e+003 1000
Sediment 33.7 8.1e+003 0
Persistence Time: 1.68e+003 hr