SMILES : CCCCCOC(=O)CCSC
CHEM : pentyl 3-methylsulfanylpropanoate
MOL FOR: C9 H18 O2 S1
MOL WT : 190.30
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 245.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 12.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0348 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 158.7
log Kow used: 2.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 138.2 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.71E-006 atm-m3/mole
Group Method: 2.94E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 5.491E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.92 (KowWin est)
Log Kaw used: -3.501 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.421
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9396
Biowin2 (Non-Linear Model) : 0.9980
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2172 (weeks )
Biowin4 (Primary Survey Model) : 4.0712 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7870
Biowin6 (MITI Non-Linear Model): 0.8903
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6870
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): 4.49 Pa (0.0337 mm Hg)
Log Koa (Koawin est ): 6.421
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.68E-007
Octanol/air (Koa) model: 6.47E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.41E-005
Mackay model : 5.34E-005
Octanol/air (Koa) model: 5.18E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.0580 E-12 cm3/molecule-sec
Half-Life = 0.592 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.108 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 3.88E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 252.8
Log Koc: 2.403
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 8.656E-002 L/mol-sec
Kb Half-Life at pH 8: 92.679 days
Kb Half-Life at pH 7: 2.537 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.545 (BCF = 35.05)
log Kow used: 2.92 (estimated)
Volatilization from Water:
Henry LC: 2.94E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 416.1 hours (17.34 days)
Half-Life from Model Lake : 3128 hours (130.3 days)
Removal In Wastewater Treatment:
Total removal: 5.22 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.94 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 1.22 14.2 1000
Water 25.3 360 1000
Soil 73.1 720 1000
Sediment 0.365 3.24e+003 0
Persistence Time: 463 hr