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CAS Number: 21142-28-9

SMILES : O=S(=O)(OCCCCCCCCCCCC)ON(H)(H)(H)CC(O)C

CHEM : Sulfuric acid, monododecyl ester, compd. with 1-amino-2-propanol (1:1

)

MOL FOR: C15 H35 N1 O5 S1

MOL WT : 341.51

------------------------------ 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) = 3.41

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 578.31 (Adapted Stein & Brown method)

Melting Pt (deg C): 249.18 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.58E-015 (Modified Grain method)

VP (Pa, 25 deg C) : 3.44E-013 (Modified Grain method)

Subcooled liquid VP: 7.05E-013 mm Hg (25 deg C, Mod-Grain method)

: 9.4E-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): 8.482

log Kow used: 3.41 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.026648 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.03E-019 atm-m3/mole (1.04E-014 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: 1.367E-016 atm-m3/mole (1.385E-011 Pa-m3/mole)

VP: 2.58E-015 mm Hg (source: MPBPVP)

WS: 8.48 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 3.41 (KowWin est)

Log Kaw used: -17.376 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 20.786

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8521

Biowin2 (Non-Linear Model) : 0.7541

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9028 (weeks )

Biowin4 (Primary Survey Model) : 3.7535 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3912

Biowin6 (MITI Non-Linear Model): 0.2727

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2003

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): 9.4E-011 Pa (7.05E-013 mm Hg)

Log Koa (Koawin est ): 20.786

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 3.19E+004

Octanol/air (Koa) model: 1.5E+008

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 = 34.1807 E-12 cm3/molecule-sec

Half-Life = 0.313 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.755 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 : 1710 L/kg (MCI method)

Log Koc: 3.233 (MCI method)

Koc : 346.3 L/kg (Kow method)

Log Koc: 2.539 (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) = -0.8021 days (HL = 0.1577 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.728 (BCF = 53.42)

Log BAF Arnot-Gobas method (upper trophic) = 1.728 (BAF = 53.42)

log Kow used: 3.41 (estimated)

Volatilization from Water:

Henry LC: 1.03E-019 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.05E+016 hours (4.377E+014 days)

Half-Life from Model Lake : 1.146E+017 hours (4.775E+015 days)

Removal In Wastewater Treatment:

Total removal: 11.14 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 10.97 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 3.78e-006 7.51 1000

Water 16 360 1000

Soil 83.1 720 1000

Sediment 0.911 3.24e+003 0

Persistence Time: 787 hr

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