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CAS Number: 3371-50-4
SMILES : O3C(O)C(O)C(O)C(O)C3COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
CHEM :
MOL FOR: C18 H32 O16
MOL WT : 504.45
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = -7.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 795.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.71E-025 (Modified Grain method)
VP (Pa, 25 deg C) : 3.61E-023 (Modified Grain method)
Subcooled liquid VP: 1.39E-021 mm Hg (25 deg C, Mod-Grain method)
: 1.85E-019 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -7.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.10E-030 atm-m3/mole (4.15E-025 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: 1.799E-031 atm-m3/mole (1.823E-026 Pa-m3/mole)
VP: 2.71E-025 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -7.87 (KowWin est)
Log Kaw used: -27.776 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.906
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5166
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.8007 (days )
Biowin4 (Primary Survey Model) : 4.4952 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.3262
Biowin6 (MITI Non-Linear Model): 0.1015
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.6800
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): 1.85E-019 Pa (1.39E-021 mm Hg)
Log Koa (Koawin est ): 19.906
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.62E+013
Octanol/air (Koa) model: 1.98E+007
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 = 234.1532 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.548 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 : 85.48 L/kg (MCI method)
Log Koc: 1.932 (MCI method)
Koc : 1.977E-005 L/kg (Kow method)
Log Koc: -4.704 (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) = -5.7124 days (HL = 1.939e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -7.87 (estimated)
Volatilization from Water:
Henry LC: 4.1E-030 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.207E+026 hours (1.336E+025 days)
Half-Life from Model Lake : 3.499E+027 hours (1.458E+026 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 8.84e-007 1.1 1000
Water 21.9 55.9 1000
Soil 78.1 112 1000
Sediment 0.0554 503 0
Persistence Time: 129 hr