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CAS Number: 119068-78-9
SMILES : CC(CCC(C(CO)COS(=O)(=O)O([Na]))O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O
)O)C
CHEM :
MOL FOR: C27 H47 O9 S1 Na1
MOL WT : 570.72
------------------------------ 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) = -1.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 924.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.83E-030 (Modified Grain method)
VP (Pa, 25 deg C) : 7.78E-028 (Modified Grain method)
Subcooled liquid VP: 2.99E-026 mm Hg (25 deg C, Mod-Grain method)
: 3.99E-024 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3859
log Kow used: -1.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 69.152 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.19E-017 atm-m3/mole (3.23E-012 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: 1.134E-033 atm-m3/mole (1.150E-028 Pa-m3/mole)
VP: 5.83E-030 mm Hg (source: MPBPVP)
WS: 3.86E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.39 (KowWin est)
Log Kaw used: -14.885 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.495
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9121
Biowin2 (Non-Linear Model) : 0.0666
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3621 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3964 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3051
Biowin6 (MITI Non-Linear Model): 0.0045
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3254
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): 3.99E-024 Pa (2.99E-026 mm Hg)
Log Koa (Koawin est ): 13.495
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.53E+017
Octanol/air (Koa) model: 7.67
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 80.8135 E-12 cm3/molecule-sec
Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.588 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.384E+005 L/kg (MCI method)
Log Koc: 5.642 (MCI method)
Koc : 0.3125 L/kg (Kow method)
Log Koc: -0.505 (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) = -2.2130 days (HL = 0.006124 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8976)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8976)
log Kow used: -0.66 (estimated)
Volatilization from Water:
Henry LC: 3.19E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.385E+013 hours (1.827E+012 days)
Half-Life from Model Lake : 4.783E+014 hours (1.993E+013 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 0.0496 3.18 1000
Water 3.77 900 1000
Soil 36.7 1.8e+003 1000
Sediment 59.5 8.1e+003 0
Persistence Time: 2.61e+003 hr