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CAS Number: 139-96-8
SMILES : O(S(=O)(=O)OCCCCCCCCCCCC)N(CCO)(CCO)CCO
CHEM : Sulfuric acid, monododecyl ester, compd. with 2,2 ,2 -nitrilotris[et
hanol] (1:1)
MOL FOR: C18 H40 N1 O7 S1
MOL WT : 414.58
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 0.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 708.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 310.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.93E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 1.32E-019 (Modified Grain method)
Subcooled liquid VP: 1.56E-018 mm Hg (25 deg C, Mod-Grain method)
: 2.09E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 844.5
log Kow used: 0.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.75344 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.51E-021 atm-m3/mole (9.63E-016 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: 6.414E-025 atm-m3/mole (6.499E-020 Pa-m3/mole)
VP: 9.93E-022 mm Hg (source: MPBPVP)
WS: 845 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.55 (KowWin est)
Log Kaw used: -18.410 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.960
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1348
Biowin2 (Non-Linear Model) : 0.9104
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0612 (weeks )
Biowin4 (Primary Survey Model) : 3.9070 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7934
Biowin6 (MITI Non-Linear Model): 0.7587
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8412
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.08E-016 Pa (1.56E-018 mm Hg)
Log Koa (Koawin est ): 18.960
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.44E+010
Octanol/air (Koa) model: 2.24E+006
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 = 59.3724 E-12 cm3/molecule-sec
Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.162 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 600.4 L/kg (MCI method)
Log Koc: 2.778 (MCI method)
Koc : 3.181 L/kg (Kow method)
Log Koc: 0.503 (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) = -1.9257 days (HL = 0.01187 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.005 (BCF = 1.012)
Log BAF Arnot-Gobas method (upper trophic) = 0.005 (BAF = 1.012)
log Kow used: 0.55 (estimated)
Volatilization from Water:
Henry LC: 9.51E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.254E+017 hours (5.223E+015 days)
Half-Life from Model Lake : 1.367E+018 hours (5.698E+016 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.135 4.32 1000
Water 19.3 360 1000
Soil 80.1 720 1000
Sediment 0.441 3.24e+003 0
Persistence Time: 639 hr