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: 153445-93-3
SMILES : CC1CCC2(C13CC(C(C24COC4(=O))(C(=O)OC)O)OC(=O)C3O)O
CHEM :
MOL FOR: C16 H20 O9
MOL WT : 356.33
------------------------------ 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) = -2.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 536.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 229.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.37E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 9.82E-013 (Modified Grain method)
Subcooled liquid VP: 1.17E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.56E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.183e+005
log Kow used: -2.39 (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:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.28E-010 atm-m3/mole (4.34E-005 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: 5.589E-021 atm-m3/mole (5.663E-016 Pa-m3/mole)
VP: 7.37E-015 mm Hg (source: MPBPVP)
WS: 6.18E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.39 (KowWin est)
Log Kaw used: -7.757 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.367
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5235
Biowin2 (Non-Linear Model) : 0.9880
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1438 (months )
Biowin4 (Primary Survey Model) : 3.5362 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2319
Biowin6 (MITI Non-Linear Model): 0.9413
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3734
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): 1.56E-010 Pa (1.17E-012 mm Hg)
Log Koa (Koawin est ): 5.367
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.92E+004
Octanol/air (Koa) model: 5.71E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 4.57E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.4064 E-12 cm3/molecule-sec
Half-Life = 0.421 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.052 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
4.57E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 27.11 L/kg (MCI method)
Log Koc: 1.433 (MCI method)
Koc : 0.04457 L/kg (Kow method)
Log Koc: -1.351 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.212E-002 L/mol-sec
Kb Half-Life at pH 8: 1.813 years
Kb Half-Life at pH 7: 18.126 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -4.9451 days (HL = 1.135e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)
log Kow used: -2.39 (estimated)
Volatilization from Water:
Henry LC: 4.28E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.582E+006 hours (1.076E+005 days)
Half-Life from Model Lake : 2.817E+007 hours (1.174E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.254 10.1 1000
Water 31.3 1.44e+003 1000
Soil 68.4 2.88e+003 1000
Sediment 0.102 1.3e+004 0
Persistence Time: 1.21e+003 hr