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CAS Number: 7791-25-5
SMILES : O=S(=O)(CL)CL
CHEM : Sulfuryl chloride
MOL FOR: CL2 O2 S1
MOL WT : 134.96
------------------------------ 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):
*** WARNING: Inorganic Compound (Outside Estimation Domain)
Log Kow (KOWWIN v1.68 estimate) = 1.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
*** WARNING: Inorganic Compound (Outside Estimate Domain) ***
*** WARNING: Estimations NOT VALID ***
Boiling Pt (deg C): 554.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 233.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 135 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.8E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -54.1 deg C
BP (exp database): 69.3 deg C
VP (exp database): 1.40E+02 mm Hg (1.87E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
*** WARNING: Inorganic Compound (Outside Estimation Domain)**
Water Solubility at 25 deg C (mg/L): 1.146e+004
log Kow used: 1.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
*** WARNING: Inorganic Compound (Outside Estimation Domain)***
*** WARNING: Wat Sol Estimation NOT Valid ***
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acid Halides
Inorganic Compound
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
*** WARNING: Inorganic Compound (Outside Estimation Domain) **
*** WARNING: Estimation NOT VALID **
Bond Method : 3.08E-004 atm-m3/mole (3.12E+001 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: 2.092E-003 atm-m3/mole (2.120E+002 Pa-m3/mole)
VP: 135 mm Hg (source: MPBPVP)
WS: 1.15E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
*** WARNING: Inorganic Compound (Outside Estimation Domain)**
*** WARNING: Estimation NOT VALID ***
Log Kow used: 1.04 (KowWin est)
Log Kaw used: -1.900 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.940
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
*** WARNING: Inorganic Compound (Outside Estimation Domain)**
*** WARNING: Estimation NOT VALID ***
Biowin1 (Linear Model) : 0.6833
Biowin2 (Non-Linear Model) : 0.7488
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9009 (weeks )
Biowin4 (Primary Survey Model) : 3.6530 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3106
Biowin6 (MITI Non-Linear Model): 0.2025
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8361
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): 1.87E+004 Pa (140 mm Hg)
Log Koa (Koawin est ): 2.940
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.61E-010
Octanol/air (Koa) model: 2.14E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.8E-009
Mackay model : 1.29E-008
Octanol/air (Koa) model: 1.71E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
*** WARNING: Inorganic Compound (Outside Estimation Domain)***
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
Half-Life = -------
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.33E-009 (Junge-Pankow, Mackay avg)
1.71E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
*** WARNING: Inorganic Coumpound (Outside Estimation Domain) **
*** WARNING: Estimation NOT VALID **
Koc : 2.21 L/kg (MCI method)
Log Koc: 0.344 (MCI method)
Koc : 45.9 L/kg (Kow method)
Log Koc: 1.662 (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 = 0.350 (BCF = 2.241 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5648 days (HL = 0.02724 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.167 (BCF = 1.469)
Log BAF Arnot-Gobas method (upper trophic) = 0.167 (BAF = 1.469)
log Kow used: 1.04 (estimated)
Volatilization from Water:
Henry LC: 0.000308 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.394 hours
Half-Life from Model Lake : 134.4 hours (5.601 days)
Removal In Wastewater Treatment:
Total removal: 14.17 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.61 percent
Total to Air: 12.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 30.4 1e+005 1000
Water 41.1 360 1000
Soil 28.4 720 1000
Sediment 0.079 3.24e+003 0
Persistence Time: 221 hr