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CAS Number: 160544-67-2
SMILES : CCCCCCCCCCC=CCCC1C(O1)CCC2C(O2)CCCCCCCCCCCCC3=CC(OC3(=O))C
CHEM :
MOL FOR: C37 H64 O4
MOL WT : 572.92
------------------------------ 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) = 12.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 635.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 275.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.48E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.97E-012 (Modified Grain method)
Subcooled liquid VP: 8.65E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.15E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.965e-009
log Kow used: 12.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.7292e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, Poly
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.75E-006 atm-m3/mole (2.78E-001 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: 1.870E-006 atm-m3/mole (1.895E-001 Pa-m3/mole)
VP: 1.48E-014 mm Hg (source: MPBPVP)
WS: 5.97E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.42 (KowWin est)
Log Kaw used: -3.949 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.369
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0627
Biowin2 (Non-Linear Model) : 0.0023
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3543 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4997 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6714
Biowin6 (MITI Non-Linear Model): 0.1726
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6430
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): 1.15E-009 Pa (8.65E-012 mm Hg)
Log Koa (Koawin est ): 16.369
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.6E+003
Octanol/air (Koa) model: 5.74E+003
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 = 124.8377 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 132.4377 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.028 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.969 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.393749 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.004 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 : 1.185E+008 L/kg (MCI method)
Log Koc: 8.074 (MCI method)
Koc : 3.533E+007 L/kg (Kow method)
Log Koc: 7.548 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 6.143E-001 L/mol-sec
Ka Half-Life at pH 7: 130.589 days
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.468 (BCF = 29.35 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4929 days (HL = 31.11 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.039 (BCF = 0.9149)
Log BAF Arnot-Gobas method (upper trophic) = 1.261 (BAF = 18.26)
log Kow used: 12.42 (estimated)
Volatilization from Water:
Henry LC: 2.75E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 512 hours (21.34 days)
Half-Life from Model Lake : 5787 hours (241.1 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 0.0343 0.814 1000
Water 17.3 900 1000
Soil 81.8 1.8e+003 1000
Sediment 0.928 8.1e+003 0
Persistence Time: 1.09e+003 hr