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CAS Number: 2864-50-8
SMILES : CC(CCCC(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O([Na]))C)C
CHEM :
MOL FOR: C27 H45 O4 S1 Na1
MOL WT : 488.71
------------------------------ 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) = 5.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 739.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 324.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.78E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 7.71E-016 (Modified Grain method)
Subcooled liquid VP: 1.4E-014 mm Hg (25 deg C, Mod-Grain method)
: 1.87E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01239
log Kow used: 5.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.1851e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.07E-007 atm-m3/mole (5.14E-002 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: 3.000E-016 atm-m3/mole (3.040E-011 Pa-m3/mole)
VP: 5.78E-018 mm Hg (source: MPBPVP)
WS: 0.0124 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.66 (KowWin est)
Log Kaw used: -4.683 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.343
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1575
Biowin2 (Non-Linear Model) : 0.0009
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7435 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8675 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2659
Biowin6 (MITI Non-Linear Model): 0.0005
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3203
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): 1.87E-012 Pa (1.4E-014 mm Hg)
Log Koa (Koawin est ): 10.343
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.61E+006
Octanol/air (Koa) model: 0.00541
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.302
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 120.9509 E-12 cm3/molecule-sec
Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.061 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.302 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.228E+007 L/kg (MCI method)
Log Koc: 7.089 (MCI method)
Koc : 1.649E+004 L/kg (Kow method)
Log Koc: 4.217 (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) = 1.2873 days (HL = 19.38 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.629 (BCF = 4257)
Log BAF Arnot-Gobas method (upper trophic) = 5.037 (BAF = 1.088e+005)
log Kow used: 6.39 (estimated)
Volatilization from Water:
Henry LC: 5.07E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2555 hours (106.5 days)
Half-Life from Model Lake : 2.806E+004 hours (1169 days)
Removal In Wastewater Treatment:
Total removal: 89.99 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.24 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 0.00554 1.35 1000
Water 0.724 4.32e+003 1000
Soil 40 8.64e+003 1000
Sediment 59.3 3.89e+004 0
Persistence Time: 1.09e+004 hr