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CAS Number: 65883-48-9
SMILES : CC1(CCC2(CCC3(C(C2=C1)CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C=Cc6ccccc6)C)C)
C)C)C
CHEM :
MOL FOR: C39 H56 O2
MOL WT : 556.88
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 12.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 563.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 242.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.92E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 3.89E-010 (Modified Grain method)
Subcooled liquid VP: 6.56E-010 mm Hg (25 deg C, Mod-Grain method)
: 8.74E-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): 1.217e-008
log Kow used: 12.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.5688e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.65E-004 atm-m3/mole (2.69E+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: 1.758E-004 atm-m3/mole (1.781E+001 Pa-m3/mole)
VP: 2.92E-012 mm Hg (source: MPBPVP)
WS: 1.22E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.18 (KowWin est)
Log Kaw used: -1.965 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.145
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3189
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.8580 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.3575 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1149
Biowin6 (MITI Non-Linear Model): 0.0024
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.1559
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): 8.75E-008 Pa (6.56E-010 mm Hg)
Log Koa (Koawin est ): 14.145
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 34.3
Octanol/air (Koa) model: 34.3
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 138.7931 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 141.4531 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.925 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.907 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.187500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 3.237500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 12.573 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 8.495 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.924E+009 L/kg (MCI method)
Log Koc: 9.284 (MCI method)
Koc : 3.95E+007 L/kg (Kow method)
Log Koc: 7.597 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.826E-003 L/mol-sec
Kb Half-Life at pH 8: 7.773 years
Kb Half-Life at pH 7: 77.731 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.585 (BCF = 38.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.3092 days (HL = 2038 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.133 (BCF = 1.357)
Log BAF Arnot-Gobas method (upper trophic) = 3.353 (BAF = 2253)
log Kow used: 12.18 (estimated)
Volatilization from Water:
Henry LC: 0.000265 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.622 hours
Half-Life from Model Lake : 281 hours (11.71 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 0.0129 1.61 1000
Water 4.78 4.32e+003 1000
Soil 80 8.64e+003 1000
Sediment 15.2 3.89e+004 0
Persistence Time: 5.49e+003 hr