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CAS Number: 54549-25-6
SMILES : CCCCCCCCCCOC1C(C(C(C(O1)CO)O)O)O
CHEM :
MOL FOR: C16 H32 O6
MOL WT : 320.43
------------------------------ 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) = 1.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 469.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 184.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.35E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 5.81E-010 (Modified Grain method)
Subcooled liquid VP: 1.99E-010 mm Hg (25 deg C, Mod-Grain method)
: 2.65E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 215.1
log Kow used: 1.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.2605e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.00E-013 atm-m3/mole (2.02E-008 Pa-m3/mole)
Group Method: 4.77E-023 atm-m3/mole (4.83E-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: 8.526E-015 atm-m3/mole (8.639E-010 Pa-m3/mole)
VP: 4.35E-012 mm Hg (source: MPBPVP)
WS: 215 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.92 (KowWin est)
Log Kaw used: -11.087 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.007
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6436
Biowin2 (Non-Linear Model) : 0.1105
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4119 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1528 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9631
Biowin6 (MITI Non-Linear Model): 0.6780
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9125
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): 2.65E-008 Pa (1.99E-010 mm Hg)
Log Koa (Koawin est ): 13.007
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 113
Octanol/air (Koa) model: 2.49
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.995
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 82.8589 E-12 cm3/molecule-sec
Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.549 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.995 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 56.64 L/kg (MCI method)
Log Koc: 1.753 (MCI method)
Koc : 9.617 L/kg (Kow method)
Log Koc: 0.983 (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 = 0.931 (BCF = 8.534 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4785 days (HL = 0.03323 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.664 (BCF = 4.609)
Log BAF Arnot-Gobas method (upper trophic) = 0.664 (BAF = 4.609)
log Kow used: 1.92 (estimated)
Volatilization from Water:
Henry LC: 2E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.24E+009 hours (2.183E+008 days)
Half-Life from Model Lake : 5.717E+010 hours (2.382E+009 days)
Removal In Wastewater Treatment:
Total removal: 2.18 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.08 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 0.0314 3.1 1000
Water 22.3 208 1000
Soil 77.6 416 1000
Sediment 0.0826 1.87e+003 0
Persistence Time: 429 hr