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CAS Number: 19378-51-9
SMILES : O=CCCSCCCC
CHEM : 3-butylsulfanylpropanal
MOL FOR: C7 H14 O1 S1
MOL WT : 146.25
------------------------------ 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) = 1.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 213.52 (Adapted Stein & Brown method)
Melting Pt (deg C): -8.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.182 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 24.3 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1934
log Kow used: 1.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2600 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.25E-006 atm-m3/mole (2.28E-001 Pa-m3/mole)
Group Method: 8.29E-007 atm-m3/mole (8.40E-002 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: 1.811E-005 atm-m3/mole (1.835E+000 Pa-m3/mole)
VP: 0.182 mm Hg (source: MPBPVP)
WS: 1.93E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.89 (KowWin est)
Log Kaw used: -4.036 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.926
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0710
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1966 (weeks )
Biowin4 (Primary Survey Model) : 4.1024 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9359
Biowin6 (MITI Non-Linear Model): 0.9614
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6913
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): 22.5 Pa (0.169 mm Hg)
Log Koa (Koawin est ): 5.926
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.33E-007
Octanol/air (Koa) model: 2.07E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.81E-006
Mackay model : 1.07E-005
Octanol/air (Koa) model: 1.66E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 63.4238 E-12 cm3/molecule-sec
Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.024 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
7.73E-006 (Junge-Pankow, Mackay avg)
1.66E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 19.78 L/kg (MCI method)
Log Koc: 1.296 (MCI method)
Koc : 55.11 L/kg (Kow method)
Log Koc: 1.741 (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 = 0.911 (BCF = 8.143 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6861 days (HL = 0.206 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.884 (BCF = 7.652)
Log BAF Arnot-Gobas method (upper trophic) = 0.884 (BAF = 7.652)
log Kow used: 1.89 (estimated)
Volatilization from Water:
Henry LC: 8.29E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 855.3 hours (35.64 days)
Half-Life from Model Lake : 9432 hours (393 days)
Removal In Wastewater Treatment:
Total removal: 2.20 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.06 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.48 4.05 1000
Water 35.9 360 1000
Soil 63.5 720 1000
Sediment 0.0954 3.24e+003 0
Persistence Time: 395 hr