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CAS Number: 4701-17-1
SMILES : s1c(C(=O))ccc1Br
CHEM :
MOL FOR: C5 H3 Br1 O1 S1
MOL WT : 191.04
------------------------------ 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) = 2.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 241.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 49.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0239 (Modified Grain method)
VP (Pa, 25 deg C) : 3.19 (Modified Grain method)
Subcooled liquid VP: 0.0403 mm Hg (25 deg C, Mod-Grain method)
: 5.37 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 416.2
log Kow used: 2.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3913 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.91E-006 atm-m3/mole (2.95E-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: 1.443E-005 atm-m3/mole (1.463E+000 Pa-m3/mole)
VP: 0.0239 mm Hg (source: MPBPVP)
WS: 416 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.42 (KowWin est)
Log Kaw used: -3.925 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.345
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8309
Biowin2 (Non-Linear Model) : 0.9970
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6633 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6152 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7384
Biowin6 (MITI Non-Linear Model): 0.8171
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7678
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): 5.37 Pa (0.0403 mm Hg)
Log Koa (Koawin est ): 6.345
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.58E-007
Octanol/air (Koa) model: 5.43E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.02E-005
Mackay model : 4.47E-005
Octanol/air (Koa) model: 4.35E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.8536 E-12 cm3/molecule-sec
Half-Life = 0.567 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.808 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.24E-005 (Junge-Pankow, Mackay avg)
4.35E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.76 L/kg (MCI method)
Log Koc: 0.989 (MCI method)
Koc : 108.2 L/kg (Kow method)
Log Koc: 2.034 (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 = 1.264 (BCF = 18.36 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4646 days (HL = 0.3431 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.364 (BCF = 23.15)
Log BAF Arnot-Gobas method (upper trophic) = 1.364 (BAF = 23.15)
log Kow used: 2.42 (estimated)
Volatilization from Water:
Henry LC: 2.91E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 279.5 hours (11.65 days)
Half-Life from Model Lake : 3165 hours (131.9 days)
Removal In Wastewater Treatment:
Total removal: 3.05 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.78 percent
Total to Air: 0.16 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.963 13.6 1000
Water 43.8 900 1000
Soil 55.1 1.8e+003 1000
Sediment 0.104 8.1e+003 0
Persistence Time: 635 hr