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CAS Number: 631-89-0
SMILES : O=C(OCC=C(C=CC=C(C=CC1=C(CCCC1(C)C)C)C)C)CCCCCCCC=CCC=CCCCCC
CHEM :
MOL FOR: C38 H60 O2
MOL WT : 548.90
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 16.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 583.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 238.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.97E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 1.33E-010 (Modified Grain method)
Subcooled liquid VP: 2.03E-010 mm Hg (25 deg C, Mod-Grain method)
: 2.7E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.7e-012
log Kow used: 16.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.489e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.45E-001 atm-m3/mole (5.53E+004 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: 1.075E-001 atm-m3/mole (1.089E+004 Pa-m3/mole)
VP: 9.97E-013 mm Hg (source: MPBPVP)
WS: 6.7E-012 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 16.06 (KowWin est)
Log Kaw used: 1.348 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.712
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5849
Biowin2 (Non-Linear Model) : 0.3576
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2126 (months )
Biowin4 (Primary Survey Model) : 3.4004 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2565
Biowin6 (MITI Non-Linear Model): 0.0223
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8789
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): 2.71E-008 Pa (2.03E-010 mm Hg)
Log Koa (Koawin est ): 14.712
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 111
Octanol/air (Koa) model: 126
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 = 526.0821 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 541.2821 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 14.639 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 14.228 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 72.881248 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 86.881248 E-17 cm3/molecule-sec [Trans-]
Half-Life = 22.643 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 18.994 Min (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
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 : 2.198E+009 L/kg (MCI method)
Log Koc: 9.342 (MCI method)
Koc : 5.531E+009 L/kg (Kow method)
Log Koc: 9.743 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.171E-002 L/mol-sec
Kb Half-Life at pH 8: 98.171 days
Kb Half-Life at pH 7: 2.688 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 4.0281 days (HL = 1.067e+004 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
Log BAF Arnot-Gobas method (upper trophic) = 0.098 (BAF = 1.254)
log Kow used: 16.06 (estimated)
Volatilization from Water:
Henry LC: 0.545 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.393 hours
Half-Life from Model Lake : 222.6 hours (9.273 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 0.00624 0.213 1000
Water 13.9 1.44e+003 1000
Soil 86.1 2.88e+003 1000
Sediment 0.00427 1.3e+004 0
Persistence Time: 1.62e+003 hr