SMILES : O=C(OCC=CC=CC)CC
CHEM : 2,4-Hexadien-1-ol, propanoate
CAS NUM: 016491-25-1
MOL FOR: C9 H14 O2
MOL WT : 154.21
------------------------------ 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) = 2.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 203.18 (Adapted Stein & Brown method)
Melting Pt (deg C): -22.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.308 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 247.5
log Kow used: 2.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 688.8 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.05E-004 atm-m3/mole
Group Method: 9.74E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.525E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.89 (KowWin est)
Log Kaw used: -1.607 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.497
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9567
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2969 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1233 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7215
Biowin6 (MITI Non-Linear Model): 0.8223
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2890
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): 37.6 Pa (0.282 mm Hg)
Log Koa (Koawin est ): 4.497
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.98E-008
Octanol/air (Koa) model: 7.71E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.88E-006
Mackay model : 6.38E-006
Octanol/air (Koa) model: 6.17E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 144.0872 E-12 cm3/molecule-sec
Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.891 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 32.000000 E-17 cm3/molecule-sec
Half-Life = 0.036 Days (at 7E11 mol/cm3)
Half-Life = 51.570 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 4.63E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 137.1
Log Koc: 2.137
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 2.926E-001 L/mol-sec
Kb Half-Life at pH 8: 27.415 days
Kb Half-Life at pH 7: 274.146 days
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.525 (BCF = 33.5)
log Kow used: 2.89 (estimated)
Volatilization from Water:
Henry LC: 9.74E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 14.83 hours
Half-Life from Model Lake : 199.4 hours (8.308 days)
Removal In Wastewater Treatment:
Total removal: 9.34 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.61 percent
Total to Air: 4.62 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.126 0.58 1000
Water 26 208 1000
Soil 73.6 416 1000
Sediment 0.276 1.87e+003 0
Persistence Time: 258 hr