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CAS Number: 94109-96-3
SMILES : CCCCCC=CC=CC(=O)OCCC=CCC
CHEM : [(E)-hex-3-enyl] (2Z,4Z)-deca-2,4-dienoate
MOL FOR: C16 H26 O2
MOL WT : 250.38
------------------------------ 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) = 6.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 323.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000476 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0634 (Modified Grain method)
Subcooled liquid VP: 0.000556 mm Hg (25 deg C, Mod-Grain method)
: 0.0741 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1418
log Kow used: 6.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.43081 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.06E-003 atm-m3/mole (2.09E+002 Pa-m3/mole)
Group Method: 1.34E-004 atm-m3/mole (1.36E+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: 1.106E-003 atm-m3/mole (1.121E+002 Pa-m3/mole)
VP: 0.000476 mm Hg (source: MPBPVP)
WS: 0.142 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.11 (KowWin est)
Log Kaw used: -1.075 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.185
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0194
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3827 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2536 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6949
Biowin6 (MITI Non-Linear Model): 0.7231
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0459
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): 0.0741 Pa (0.000556 mm Hg)
Log Koa (Koawin est ): 7.185
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.05E-005
Octanol/air (Koa) model: 3.76E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00146
Mackay model : 0.00323
Octanol/air (Koa) model: 0.000301
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 115.4792 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 123.0792 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.111 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.043 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 18.264999 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 25.264999 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.506 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.089 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00234 (Junge-Pankow, Mackay avg)
0.000301 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7843 L/kg (MCI method)
Log Koc: 3.894 (MCI method)
Koc : 1.734E+004 L/kg (Kow method)
Log Koc: 4.239 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.882E-003 L/mol-sec
Kb Half-Life at pH 8: 3.191 years
Kb Half-Life at pH 7: 31.915 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.700 (BCF = 5011 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2598 days (HL = 1.819 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.773 (BCF = 592.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.857 (BAF = 719.9)
log Kow used: 6.11 (estimated)
Volatilization from Water:
Henry LC: 0.000134 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8.528 hours
Half-Life from Model Lake : 225.7 hours (9.405 days)
Removal In Wastewater Treatment:
Total removal: 92.59 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.71 percent
Total to Air: 0.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.181 0.898 1000
Water 23.5 208 1000
Soil 73.1 416 1000
Sediment 3.29 1.87e+003 0
Persistence Time: 273 hr