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CAS Number: 143183-61-3
SMILES : C1CC2(C3(CC(OC3O)c4cocc4)C(CC(C2(C(C1O)(CC(=O)O)C(=O)O)C(=O))O)CO)C=O
CHEM :
MOL FOR: C23 H28 O12
MOL WT : 496.47
------------------------------ 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) = -3.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 731.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 320.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.18E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 1.57E-020 (Modified Grain method)
Subcooled liquid VP: 2.54E-019 mm Hg (25 deg C, Mod-Grain method)
: 3.38E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.925e+005
log Kow used: -3.19 (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:
Aldehydes (Poly)-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.50E-030 atm-m3/mole (2.53E-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: 7.767E-029 atm-m3/mole (7.870E-024 Pa-m3/mole)
VP: 1.18E-022 mm Hg (source: MPBPVP)
WS: 9.93E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -3.19 (KowWin est)
Log Kaw used: -27.991 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.801
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7777
Biowin2 (Non-Linear Model) : 0.9968
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6586 (weeks-months)
Biowin4 (Primary Survey Model) : 4.1902 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.5792
Biowin6 (MITI Non-Linear Model): 0.9666
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1318
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): 3.39E-017 Pa (2.54E-019 mm Hg)
Log Koa (Koawin est ): 24.801
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.86E+010
Octanol/air (Koa) model: 1.55E+012
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 = 240.6732 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.533 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
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 : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 0.001045 L/kg (Kow method)
Log Koc: -2.981 (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) = -2.8896 days (HL = 0.001289 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: -3.19 (estimated)
Volatilization from Water:
Henry LC: 2.5E-030 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.218E+026 hours (2.174E+025 days)
Half-Life from Model Lake : 5.693E+027 hours (2.372E+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 2.7e-010 1.07 1000
Water 35 900 1000
Soil 64.9 1.8e+003 1000
Sediment 0.0835 8.1e+003 0
Persistence Time: 1.15e+003 hr