This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 21973-56-8
SMILES : CSCCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
CHEM :
MOL FOR: C12 H23 N1 O9 S3
MOL WT : 421.50
------------------------------ 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) = -2.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 636.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 276.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.96E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 1.06E-016 (Modified Grain method)
Subcooled liquid VP: 4.74E-016 mm Hg (25 deg C, Mod-Grain method)
: 6.32E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.92e+005
log Kow used: -2.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+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 : 1.71E-023 atm-m3/mole (1.73E-018 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: 8.973E-025 atm-m3/mole (9.092E-020 Pa-m3/mole)
VP: 7.96E-019 mm Hg (source: MPBPVP)
WS: 4.92E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.74 (KowWin est)
Log Kaw used: -21.155 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.415
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8344
Biowin2 (Non-Linear Model) : 0.1262
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8989 (weeks )
Biowin4 (Primary Survey Model) : 3.7477 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4139
Biowin6 (MITI Non-Linear Model): 0.0146
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.3575
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): 6.32E-014 Pa (4.74E-016 mm Hg)
Log Koa (Koawin est ): 18.415
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.75E+007
Octanol/air (Koa) model: 6.38E+005
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 = 184.6385 E-12 cm3/molecule-sec
Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.695 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
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 : 77.42 L/kg (MCI method)
Log Koc: 1.889 (MCI method)
Koc : 0.04544 L/kg (Kow method)
Log Koc: -1.343 (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) = -3.3004 days (HL = 0.0005008 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -2.74 (estimated)
Volatilization from Water:
Henry LC: 1.71E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.029E+019 hours (2.929E+018 days)
Half-Life from Model Lake : 7.668E+020 hours (3.195E+019 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 1.16e-006 1.39 1000
Water 20.2 360 1000
Soil 79.7 720 1000
Sediment 0.1 3.24e+003 0
Persistence Time: 737 hr