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CAS Number: 77131-17-0
SMILES : C=CCCCCOC(=O)CCCC=C
CHEM : hex-5-en-1-yl hex-5-enoate
MOL FOR: C12 H20 O2
MOL WT : 196.29
------------------------------ 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) = 4.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 245.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 10.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0354 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.72 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.304
log Kow used: 4.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.6965 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.25E-003 atm-m3/mole (1.26E+002 Pa-m3/mole)
Group Method: 2.50E-004 atm-m3/mole (2.54E+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: 1.450E-003 atm-m3/mole (1.470E+002 Pa-m3/mole)
VP: 0.0354 mm Hg (source: MPBPVP)
WS: 6.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.52 (KowWin est)
Log Kaw used: -1.292 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.812
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8283
Biowin2 (Non-Linear Model) : 0.9866
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9056 (weeks )
Biowin4 (Primary Survey Model) : 3.7935 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8550
Biowin6 (MITI Non-Linear Model): 0.9229
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7487
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): 4.56 Pa (0.0342 mm Hg)
Log Koa (Koawin est ): 5.812
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.58E-007
Octanol/air (Koa) model: 1.59E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.38E-005
Mackay model : 5.26E-005
Octanol/air (Koa) model: 1.27E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 61.3310 E-12 cm3/molecule-sec
Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.093 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec
Half-Life = 0.477 Days (at 7E11 mol/cm3)
Half-Life = 11.460 Hrs
Fraction sorbed to airborne particulates (phi):
3.82E-005 (Junge-Pankow, Mackay avg)
1.27E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 711 L/kg (MCI method)
Log Koc: 2.852 (MCI method)
Koc : 2289 L/kg (Kow method)
Log Koc: 3.360 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.077E-002 L/mol-sec
Kb Half-Life at pH 8: 2.040 years
Kb Half-Life at pH 7: 20.398 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.275 (BCF = 18.84 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6493 days (HL = 0.2242 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.969 (BCF = 93.14)
Log BAF Arnot-Gobas method (upper trophic) = 1.969 (BAF = 93.15)
log Kow used: 4.52 (estimated)
Volatilization from Water:
Henry LC: 0.00025 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.711 hours
Half-Life from Model Lake : 168.9 hours (7.036 days)
Removal In Wastewater Treatment:
Total removal: 59.88 percent
Total biodegradation: 0.50 percent
Total sludge adsorption: 55.00 percent
Total to Air: 4.38 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.474 3.07 1000
Water 19.9 360 1000
Soil 79.1 720 1000
Sediment 0.524 3.24e+003 0
Persistence Time: 406 hr