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CAS Number: 29193-93-9
SMILES : O=C(OC4CC3=CCC1C(CCC2(C1CCC2C(C)CCCC(C)C)C)C3(C)CC4)CCCCCCCC=CCCCC
CHEM :
MOL FOR: C41 H70 O2
MOL WT : 595.01
------------------------------ 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) = 15.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 585.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 252.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.96E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 7.95E-011 (Modified Grain method)
Subcooled liquid VP: 1.79E-010 mm Hg (25 deg C, Mod-Grain method)
: 2.38E-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): 1.17e-011
log Kow used: 15.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.9501e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.87E-001 atm-m3/mole (2.91E+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: 3.988E-002 atm-m3/mole (4.041E+003 Pa-m3/mole)
VP: 5.96E-013 mm Hg (source: MPBPVP)
WS: 1.17E-011 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 15.42 (KowWin est)
Log Kaw used: 1.069 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.351
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3790
Biowin2 (Non-Linear Model) : 0.0491
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8986 (months )
Biowin4 (Primary Survey Model) : 3.1804 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2031
Biowin6 (MITI Non-Linear Model): 0.0102
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4329
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): 2.39E-008 Pa (1.79E-010 mm Hg)
Log Koa (Koawin est ): 14.351
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 126
Octanol/air (Koa) model: 55.1
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 = 192.4406 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 200.0406 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.667 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.642 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]
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 : 1E+010 L/kg (MCI method)
Log Koc: 10.086 (MCI method)
Koc : 2.448E+009 L/kg (Kow method)
Log Koc: 9.389 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.477E-002 L/mol-sec
Kb Half-Life at pH 8: 1.487 years
Kb Half-Life at pH 7: 14.869 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) = 3.7487 days (HL = 5607 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8933)
Log BAF Arnot-Gobas method (upper trophic) = 0.378 (BAF = 2.388)
log Kow used: 15.42 (estimated)
Volatilization from Water:
Henry LC: 0.287 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.494 hours
Half-Life from Model Lake : 231.7 hours (9.656 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 0.0189 0.671 1000
Water 13.7 1.44e+003 1000
Soil 86.2 2.88e+003 1000
Sediment 0.0836 1.3e+004 0
Persistence Time: 1.65e+003 hr