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CAS Number: 316141-31-8
SMILES : CC12CCCC(C1C(C(C34C2CCC(C3)(C(C4)(COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)(C)
C(=O)O
CHEM :
MOL FOR: C26 H42 O12
MOL WT : 546.62
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -2.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 768.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 338.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.36E-024 (Modified Grain method)
VP (Pa, 25 deg C) : 4.48E-022 (Modified Grain method)
Subcooled liquid VP: 1.21E-020 mm Hg (25 deg C, Mod-Grain method)
: 1.62E-018 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.865e+005
log Kow used: -2.94 (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-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.28E-024 atm-m3/mole (1.30E-019 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: 8.435E-030 atm-m3/mole (8.547E-025 Pa-m3/mole)
VP: 3.36E-024 mm Hg (source: MPBPVP)
WS: 2.87E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.94 (KowWin est)
Log Kaw used: -22.281 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.341
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1020
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2377 (months )
Biowin4 (Primary Survey Model) : 3.4347 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9247
Biowin6 (MITI Non-Linear Model): 0.0509
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9584
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): 1.61E-018 Pa (1.21E-020 mm Hg)
Log Koa (Koawin est ): 19.341
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.86E+012
Octanol/air (Koa) model: 5.38E+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 = 128.4714 E-12 cm3/molecule-sec
Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.999 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 : 5901 L/kg (MCI method)
Log Koc: 3.771 (MCI method)
Koc : 0.003353 L/kg (Kow method)
Log Koc: -2.475 (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) = -3.1804 days (HL = 0.0006601 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: -2.94 (estimated)
Volatilization from Water:
Henry LC: 1.28E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.069E+021 hours (4.456E+019 days)
Half-Life from Model Lake : 1.167E+022 hours (4.861E+020 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 0.00123 2 1000
Water 8.38 1.44e+003 1000
Soil 87.9 2.88e+003 1000
Sediment 3.69 1.3e+004 0
Persistence Time: 2.92e+003 hr