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CAS Number: 185336-15-6
SMILES : CCCCCCCCCCCCC=CCCC=CCCC(C(CCCCCCCCCCC1=CC(OC1(=O))C)O)O
CHEM :
MOL FOR: C37 H66 O4
MOL WT : 574.94
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 12.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 677.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 295.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.21E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 1.23E-017 (Modified Grain method)
Subcooled liquid VP: 9.52E-017 mm Hg (25 deg C, Mod-Grain method)
: 1.27E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.336e-009
log Kow used: 12.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.7494e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.76E-007 atm-m3/mole (6.85E-002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.607E-011 atm-m3/mole (1.628E-006 Pa-m3/mole)
VP: 9.21E-020 mm Hg (source: MPBPVP)
WS: 4.34E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.57 (KowWin est)
Log Kaw used: -4.559 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.129
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0739
Biowin2 (Non-Linear Model) : 0.9527
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6871 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7752 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8460
Biowin6 (MITI Non-Linear Model): 0.7256
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7865
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.27E-014 Pa (9.52E-017 mm Hg)
Log Koa (Koawin est ): 17.129
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.36E+008
Octanol/air (Koa) model: 3.3E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.1021 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 215.3022 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.641 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.596 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 33.393749 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 47.393749 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.824 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.580 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.301E+007 L/kg (MCI method)
Log Koc: 7.114 (MCI method)
Koc : 9.76E+006 L/kg (Kow method)
Log Koc: 6.989 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.396 (BCF = 24.87 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2210 days (HL = 16.63 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.045 (BCF = 0.9016)
Log BAF Arnot-Gobas method (upper trophic) = 0.583 (BAF = 3.832)
log Kow used: 12.57 (estimated)
Volatilization from Water:
Henry LC: 6.76E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2079 hours (86.63 days)
Half-Life from Model Lake : 2.288E+004 hours (953.5 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0219 0.502 1000
Water 17.6 900 1000
Soil 82.3 1.8e+003 1000
Sediment 0.0737 8.1e+003 0
Persistence Time: 1.07e+003 hr