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CAS Number: 77751-33-8
SMILES : CC(CO)C1CC2C3(C1(C4(CC2(C5(CCC(C5C3O4)(C)O)O)C)O)C)O
CHEM :
MOL FOR: C20 H32 O6
MOL WT : 368.47
------------------------------ 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) = -0.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 479.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 202.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.24E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.65E-010 (Modified Grain method)
Subcooled liquid VP: 9.39E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.25E-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): 8147
log Kow used: -0.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.3441e+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 : 1.94E-014 atm-m3/mole (1.96E-009 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: 7.379E-017 atm-m3/mole (7.477E-012 Pa-m3/mole)
VP: 1.24E-012 mm Hg (source: MPBPVP)
WS: 8.15E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.27 (KowWin est)
Log Kaw used: -12.101 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.831
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.7201
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.2635 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5152 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3133
Biowin6 (MITI Non-Linear Model): 0.0183
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.0742
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): 1.25E-008 Pa (9.39E-011 mm Hg)
Log Koa (Koawin est ): 11.831
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 240
Octanol/air (Koa) model: 0.166
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.93
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 73.3442 E-12 cm3/molecule-sec
Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.750 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.93 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1826 L/kg (MCI method)
Log Koc: 3.261 (MCI method)
Koc : 0.7282 L/kg (Kow method)
Log Koc: -0.138 (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) = -2.3289 days (HL = 0.004689 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.044 (BCF = 0.9034)
Log BAF Arnot-Gobas method (upper trophic) = -0.044 (BAF = 0.9034)
log Kow used: -0.27 (estimated)
Volatilization from Water:
Henry LC: 1.94E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.793E+010 hours (2.414E+009 days)
Half-Life from Model Lake : 6.32E+011 hours (2.633E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.000425 3.5 1000
Water 4.54 4.32e+003 1000
Soil 94.7 8.64e+003 1000
Sediment 0.748 3.89e+004 0
Persistence Time: 7.7e+003 hr