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CAS Number: 116261-02-0
SMILES : C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(C(C(C(C3O)O)O)O)O)O)O)O)O)O)O)O
CHEM :
MOL FOR: C18 H32 O16
MOL WT : 504.45
------------------------------ 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) = -7.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 816.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.59E-026 (Modified Grain method)
VP (Pa, 25 deg C) : 6.12E-024 (Modified Grain method)
Subcooled liquid VP: 2.35E-022 mm Hg (25 deg C, Mod-Grain method)
: 3.14E-020 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: -7.57 (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 : 1.70E-029 atm-m3/mole (1.72E-024 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: 3.047E-032 atm-m3/mole (3.087E-027 Pa-m3/mole)
VP: 4.59E-026 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: -7.57 (KowWin est)
Log Kaw used: -27.158 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.588
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0227
Biowin2 (Non-Linear Model) : 0.0114
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.9694 (days )
Biowin4 (Primary Survey Model) : 4.6344 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.4489
Biowin6 (MITI Non-Linear Model): 0.1641
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 2.0834
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): 3.13E-020 Pa (2.35E-022 mm Hg)
Log Koa (Koawin est ): 19.588
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.57E+013
Octanol/air (Koa) model: 9.51E+006
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 = 196.8852 E-12 cm3/molecule-sec
Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.652 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 : 583 L/kg (MCI method)
Log Koc: 2.766 (MCI method)
Koc : 3.57E-005 L/kg (Kow method)
Log Koc: -4.447 (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) = -5.6925 days (HL = 2.03e-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: -7.57 (estimated)
Volatilization from Water:
Henry LC: 1.7E-029 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.735E+025 hours (3.223E+024 days)
Half-Life from Model Lake : 8.438E+026 hours (3.516E+025 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 2.15e-005 1.3 1000
Water 21.2 55.9 1000
Soil 78.7 112 1000
Sediment 0.126 503 0
Persistence Time: 130 hr