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CAS Number: 25999-20-6
SMILES : CCC(C1C(CC(O1)(CC)C2CCC(C(O2)C)(CC)O)C)C(=O)C(C)C(C(C)CCc3c(c(c(cc3)C
)O)C(=O)O([Na]))O
CHEM :
MOL FOR: C34 H53 O8 Na1
MOL WT : 612.79
------------------------------ 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) = 3.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 894.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.97E-028 (Modified Grain method)
VP (Pa, 25 deg C) : 9.29E-026 (Modified Grain method)
Subcooled liquid VP: 3.57E-024 mm Hg (25 deg C, Mod-Grain method)
: 4.76E-022 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3115
log Kow used: 3.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.21099 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols-acid
Ketone alcohols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.01E-020 atm-m3/mole (2.04E-015 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: 1.804E-027 atm-m3/mole (1.828E-022 Pa-m3/mole)
VP: 6.97E-028 mm Hg (source: MPBPVP)
WS: 0.312 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.76 (KowWin est)
Log Kaw used: -18.085 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.845
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0287
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5840 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6866 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0782
Biowin6 (MITI Non-Linear Model): 0.0008
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.2628
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): 4.76E-022 Pa (3.57E-024 mm Hg)
Log Koa (Koawin est ): 21.845
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.3E+015
Octanol/air (Koa) model: 1.72E+009
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 = 289.6288 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.590 Min
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 : 4138 L/kg (MCI method)
Log Koc: 3.617 (MCI method)
Koc : 39.25 L/kg (Kow method)
Log Koc: 1.594 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9710 days (HL = 0.1069 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.340 (BCF = 21.89)
Log BAF Arnot-Gobas method (upper trophic) = 1.341 (BAF = 21.95)
log Kow used: 6.74 (estimated)
Volatilization from Water:
Henry LC: 2.01E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.211E+016 hours (3.004E+015 days)
Half-Life from Model Lake : 7.866E+017 hours (3.278E+016 days)
Removal In Wastewater Treatment:
Total removal: 20.42 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 20.18 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 0.00886 0.886 1000
Water 6.41 4.32e+003 1000
Soil 90.8 8.64e+003 1000
Sediment 2.78 3.89e+004 0
Persistence Time: 4.58e+003 hr