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: 494844-53-0
SMILES : CCCCCOC1C(C(C(C(O1)C)O)O)O
CHEM :
MOL FOR: C11 H22 O5
MOL WT : 234.30
------------------------------ 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) = 0.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 367.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 121.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.77E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 5.03E-006 (Modified Grain method)
Subcooled liquid VP: 3.42E-007 mm Hg (25 deg C, Mod-Grain method)
: 4.56E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5862
log Kow used: 0.81 (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 : 1.32E-012 atm-m3/mole (1.34E-007 Pa-m3/mole)
Group Method: 7.39E-019 atm-m3/mole (7.48E-014 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: 1.983E-012 atm-m3/mole (2.009E-007 Pa-m3/mole)
VP: 3.77E-008 mm Hg (source: MPBPVP)
WS: 5.86E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.81 (KowWin est)
Log Kaw used: -10.268 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.078
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5259
Biowin2 (Non-Linear Model) : 0.1213
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4423 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1476 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7622
Biowin6 (MITI Non-Linear Model): 0.4181
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5442
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.56E-005 Pa (3.42E-007 mm Hg)
Log Koa (Koawin est ): 11.078
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0658
Octanol/air (Koa) model: 0.0294
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.704
Mackay model : 0.84
Octanol/air (Koa) model: 0.702
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 68.4522 E-12 cm3/molecule-sec
Half-Life = 0.156 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.875 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.772 (Junge-Pankow, Mackay avg)
0.702 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 2.339 L/kg (Kow method)
Log Koc: 0.369 (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) = -1.4359 days (HL = 0.03666 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.112 (BCF = 1.294)
Log BAF Arnot-Gobas method (upper trophic) = 0.112 (BAF = 1.294)
log Kow used: 0.81 (estimated)
Volatilization from Water:
Henry LC: 1.32E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.789E+008 hours (2.829E+007 days)
Half-Life from Model Lake : 7.407E+009 hours (3.086E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 0.000159 3.75 1000
Water 28.1 208 1000
Soil 71.8 416 1000
Sediment 0.0592 1.87e+003 0
Persistence Time: 414 hr