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CAS Number: 103847-17-2
SMILES : CC(CC(C=C(C)C(=O)O)O)C1(CC=C2C1(C(CC(=C2C(=O)O)CC34CCC(O3)C(C4(=O))(C
)C)OC(=O)C)C)C
CHEM :
MOL FOR: C31 H42 O9
MOL WT : 558.67
------------------------------ 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) = 4.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 684.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 298.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.63E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 3.51E-017 (Modified Grain method)
Subcooled liquid VP: 2.98E-016 mm Hg (25 deg C, Mod-Grain method)
: 3.97E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1692
log Kow used: 4.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.5015 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Vinyl/Allyl Alcohols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.95E-023 atm-m3/mole (1.97E-018 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: 1.143E-018 atm-m3/mole (1.158E-013 Pa-m3/mole)
VP: 2.63E-019 mm Hg (source: MPBPVP)
WS: 0.169 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.86 (KowWin est)
Log Kaw used: -21.098 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 25.958
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1164
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1143 (months )
Biowin4 (Primary Survey Model) : 3.5255 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4235
Biowin6 (MITI Non-Linear Model): 0.0176
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.8567
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): 3.97E-014 Pa (2.98E-016 mm Hg)
Log Koa (Koawin est ): 25.958
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.55E+007
Octanol/air (Koa) model: 2.23E+013
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 = 183.0321 E-12 cm3/molecule-sec
Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.701 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 229.839996 E-17 cm3/molecule-sec
Half-Life = 0.005 Days (at 7E11 mol/cm3)
Half-Life = 7.180 Min
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 : 8963 L/kg (MCI method)
Log Koc: 3.952 (MCI method)
Koc : 296.4 L/kg (Kow method)
Log Koc: 2.472 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec
Kb Half-Life at pH 8: 7.829 years
Kb Half-Life at pH 7: 78.287 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = 0.3512 days (HL = 2.245 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.914 (BCF = 820.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.922 (BAF = 835.8)
log Kow used: 4.86 (estimated)
Volatilization from Water:
Henry LC: 1.95E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.097E+019 hours (2.957E+018 days)
Half-Life from Model Lake : 7.742E+020 hours (3.226E+019 days)
Removal In Wastewater Treatment:
Total removal: 72.78 percent
Total biodegradation: 0.64 percent
Total sludge adsorption: 72.13 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 5.9e-007 0.11 1000
Water 7.99 1.44e+003 1000
Soil 86.6 2.88e+003 1000
Sediment 5.41 1.3e+004 0
Persistence Time: 3.02e+003 hr