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CAS Num: 016930-93-1
SMILES : O=C(OCC=CC=CC)CCC
CHEM : Butanoic acid, 2,4-hexadienyl ester
MOL FOR: C10 H16 O2
MOL WT : 168.24
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 3.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 222.49 (Adapted Stein & Brown method)
Melting Pt (deg C): -11.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.115 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 15.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 81.27
log Kow used: 3.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 218.21 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.03E-004 atm-m3/mole (8.14E+001 Pa-m3/mole)
Group Method: 1.38E-004 atm-m3/mole (1.39E+001 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: 3.132E-004 atm-m3/mole (3.174E+001 Pa-m3/mole)
VP: 0.115 mm Hg (source: MPBPVP)
WS: 81.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.38 (KowWin est)
Log Kaw used: -1.484 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.864
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9501
Biowin2 (Non-Linear Model) : 0.9986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2659 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1030 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7292
Biowin6 (MITI Non-Linear Model): 0.8258
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3149
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): 14.4 Pa (0.108 mm Hg)
Log Koa (Koawin est ): 4.864
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.08E-007
Octanol/air (Koa) model: 1.79E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.52E-006
Mackay model : 1.67E-005
Octanol/air (Koa) model: 1.44E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 145.3026 E-12 cm3/molecule-sec
Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.883 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):
1.21E-005 (Junge-Pankow, Mackay avg)
1.44E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 214.1 L/kg (MCI method)
Log Koc: 2.331 (MCI method)
Koc : 535.9 L/kg (Kow method)
Log Koc: 2.729 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.798E-001 L/mol-sec
Kb Half-Life at pH 8: 44.625 days
Kb Half-Life at pH 7: 1.222 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.898 (BCF = 79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6977 days (HL = 0.2006 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.800 (BCF = 63.16)
Log BAF Arnot-Gobas method (upper trophic) = 1.800 (BAF = 63.16)
log Kow used: 3.38 (estimated)
Volatilization from Water:
Henry LC: 0.000138 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.827 hours
Half-Life from Model Lake : 183.2 hours (7.635 days)
Removal In Wastewater Treatment:
Total removal: 16.09 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 10.09 percent
Total to Air: 5.85 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.137 0.578 1000
Water 26.2 208 1000
Soil 73.4 416 1000
Sediment 0.213 1.87e+003 0
Persistence Time: 249 hr