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CAS Number: 3097-08-3
SMILES : S(=O)(=O)(OCCCCCCCCCCCC)O[Mg]OS(=O)(=O)OCCCCCCCCCCCC
CHEM : Sulfuric acid, monododecyl ester, magnesium salt
MOL FOR: C24 H50 O8 S2 Mg1
MOL WT : 555.09
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 11.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 698.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 305.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.3E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 1.73E-014 (Modified Grain method)
Subcooled liquid VP: 1.79E-013 mm Hg (25 deg C, Mod-Grain method)
: 2.39E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.633e-008
log Kow used: 11.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.5509e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 2.049E-009 atm-m3/mole (2.077E-004 Pa-m3/mole)
VP: 1.3E-016 mm Hg (source: MPBPVP)
WS: 4.63E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7001
Biowin2 (Non-Linear Model) : 0.2340
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5692 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5850 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1487
Biowin6 (MITI Non-Linear Model): 0.0178
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6133
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): 2.39E-011 Pa (1.79E-013 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.26E+005
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.6754 E-12 cm3/molecule-sec
Half-Life = 0.360 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.325 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.976E+006 L/kg (MCI method)
Log Koc: 6.776 (MCI method)
Koc : 4.116E+007 L/kg (Kow method)
Log Koc: 7.615 (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 = 1.850 (BCF = 70.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.6690 days (HL = 46.67 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.060 (BCF = 1.149)
Log BAF Arnot-Gobas method (upper trophic) = 2.504 (BAF = 319.5)
log Kow used: 11.51 (estimated)
Volatilization from Water:
Henry LC: 2.05E-009 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 6.731E+005 hours (2.804E+004 days)
Half-Life from Model Lake : 7.343E+006 hours (3.06E+005 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.22 8.65 1000
Water 15.3 900 1000
Soil 84.1 1.8e+003 1000
Sediment 0.337 8.1e+003 0
Persistence Time: 1.26e+003 hr