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CAS Number: 178330-56-8
SMILES : CCCCCCCCCCCCCCC=CCCC1C(O1)CCCCCCCCCCCCC2=CC(OC2(=O))C
CHEM :
MOL FOR: C37 H66 O3
MOL WT : 558.94
------------------------------ 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) = 13.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 622.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 268.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.15E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 5.53E-012 (Modified Grain method)
Subcooled liquid VP: 1.94E-011 mm Hg (25 deg C, Mod-Grain method)
: 2.59E-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): 3.733e-010
log Kow used: 13.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.5894e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.06E-004 atm-m3/mole (7.16E+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: 8.176E-005 atm-m3/mole (8.284E+000 Pa-m3/mole)
VP: 4.15E-014 mm Hg (source: MPBPVP)
WS: 3.73E-010 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 13.94 (KowWin est)
Log Kaw used: -1.540 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.480
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4167
Biowin2 (Non-Linear Model) : 0.0806
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3939 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5296 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7855
Biowin6 (MITI Non-Linear Model): 0.5153
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8733
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): 2.59E-009 Pa (1.94E-011 mm Hg)
Log Koa (Koawin est ): 15.480
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.16E+003
Octanol/air (Koa) model: 741
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 = 126.9477 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 134.5477 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.011 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.954 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 : 5.038E+008 L/kg (MCI method)
Log Koc: 8.702 (MCI method)
Koc : 3.017E+008 L/kg (Kow method)
Log Koc: 8.480 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 3.868E-001 L/mol-sec
Ka Half-Life at pH 7: 207.387 days
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.725 (BCF = 5.307 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.0411 days (HL = 109.9 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.895)
Log BAF Arnot-Gobas method (upper trophic) = 0.769 (BAF = 5.869)
log Kow used: 13.94 (estimated)
Volatilization from Water:
Henry LC: 0.000706 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.373 hours
Half-Life from Model Lake : 245.9 hours (10.25 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 0.0344 0.809 1000
Water 17.5 900 1000
Soil 82.4 1.8e+003 1000
Sediment 0.121 8.1e+003 0
Persistence Time: 1.08e+003 hr