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CAS Number: 51755-70-5
SMILES : CCCCC(CC(=O))SC
CHEM : 3-methylsulfanylheptanal
MOL FOR: C8 H16 O1 S1
MOL WT : 160.28
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 221.11 (Adapted Stein & Brown method)
Melting Pt (deg C): -8.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.124 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 16.5 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 737.1
log Kow used: 2.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1386.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.98E-006 atm-m3/mole (3.02E-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: 3.548E-005 atm-m3/mole (3.595E+000 Pa-m3/mole)
VP: 0.124 mm Hg (source: MPBPVP)
WS: 737 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.30 (KowWin est)
Log Kaw used: -3.914 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.214
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0643
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1656 (weeks )
Biowin4 (Primary Survey Model) : 4.0822 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7945
Biowin6 (MITI Non-Linear Model): 0.9088
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4199
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): 15.3 Pa (0.115 mm Hg)
Log Koa (Koawin est ): 6.214
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.96E-007
Octanol/air (Koa) model: 4.02E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.07E-006
Mackay model : 1.57E-005
Octanol/air (Koa) model: 3.21E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 101.1128 E-12 cm3/molecule-sec
Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.269 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.14E-005 (Junge-Pankow, Mackay avg)
3.21E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 33.22 L/kg (MCI method)
Log Koc: 1.521 (MCI method)
Koc : 92.9 L/kg (Kow method)
Log Koc: 1.968 (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 v3.00):
Log BCF from regression-based method = 1.186 (BCF = 15.36 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5640 days (HL = 0.2729 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.248 (BCF = 17.72)
Log BAF Arnot-Gobas method (upper trophic) = 1.248 (BAF = 17.72)
log Kow used: 2.30 (estimated)
Volatilization from Water:
Henry LC: 2.98E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 250 hours (10.42 days)
Half-Life from Model Lake : 2834 hours (118.1 days)
Removal In Wastewater Treatment:
Total removal: 2.80 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.54 percent
Total to Air: 0.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.307 2.54 1000
Water 33.1 360 1000
Soil 66.5 720 1000
Sediment 0.106 3.24e+003 0
Persistence Time: 404 hr