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: 22072-19-1
SMILES : S1CC(O)CCC1
CHEM :
MOL FOR: C5 H10 O1 S1
MOL WT : 118.19
------------------------------ 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) = 0.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 198.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 10.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0819 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 10.9 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.37e+004
log Kow used: 0.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 93742 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.96E-008 atm-m3/mole (3.00E-003 Pa-m3/mole)
Group Method: 6.43E-009 atm-m3/mole (6.52E-004 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.374E-007 atm-m3/mole (5.445E-002 Pa-m3/mole)
VP: 0.0819 mm Hg (source: MPBPVP)
WS: 2.37E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.74 (KowWin est)
Log Kaw used: -5.917 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.657
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8500
Biowin2 (Non-Linear Model) : 0.9204
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0979 (weeks )
Biowin4 (Primary Survey Model) : 3.8067 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6130
Biowin6 (MITI Non-Linear Model): 0.7179
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5282
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): 9.79 Pa (0.0734 mm Hg)
Log Koa (Koawin est ): 6.657
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.07E-007
Octanol/air (Koa) model: 1.11E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.11E-005
Mackay model : 2.45E-005
Octanol/air (Koa) model: 8.91E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.8603 E-12 cm3/molecule-sec
Half-Life = 0.325 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.906 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.78E-005 (Junge-Pankow, Mackay avg)
8.91E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 11.25 L/kg (MCI method)
Log Koc: 1.051 (MCI method)
Koc : 8.375 L/kg (Kow method)
Log Koc: 0.923 (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) = -1.2762 days (HL = 0.05295 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.110 (BCF = 1.287)
Log BAF Arnot-Gobas method (upper trophic) = 0.110 (BAF = 1.287)
log Kow used: 0.74 (estimated)
Volatilization from Water:
Henry LC: 6.43E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9.899E+004 hours (4125 days)
Half-Life from Model Lake : 1.08E+006 hours (4.5E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 0.118 7.81 1000
Water 31.1 360 1000
Soil 68.7 720 1000
Sediment 0.0716 3.24e+003 0
Persistence Time: 593 hr