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CAS Number: 63019-46-5
SMILES : C12(C)C3CCC4(C)C(C(C)CCCC(C)C)CCC4C3CC=C1CC(OC(=O)CCCC(C)C)CC2
CHEM :
MOL FOR: C34 H58 O2
MOL WT : 498.84
------------------------------ 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) = 12.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 493.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 199.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.8E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 7.73E-008 (Modified Grain method)
Subcooled liquid VP: 4.01E-008 mm Hg (25 deg C, Mod-Grain method)
: 5.35E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.212e-008
log Kow used: 12.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.2476e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.49E-002 atm-m3/mole (4.55E+003 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: 1.185E-002 atm-m3/mole (1.201E+003 Pa-m3/mole)
VP: 5.8E-010 mm Hg (source: MPBPVP)
WS: 3.21E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.13 (KowWin est)
Log Kaw used: 0.264 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.866
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3164
Biowin2 (Non-Linear Model) : 0.0310
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8128 (months )
Biowin4 (Primary Survey Model) : 3.0501 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0806
Biowin6 (MITI Non-Linear Model): 0.0071
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3955
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): 5.35E-006 Pa (4.01E-008 mm Hg)
Log Koa (Koawin est ): 11.866
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.561
Octanol/air (Koa) model: 0.18
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.953
Mackay model : 0.978
Octanol/air (Koa) model: 0.935
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 129.4954 E-12 cm3/molecule-sec
Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.991 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.966 (Junge-Pankow, Mackay avg)
0.935 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.536E+008 L/kg (MCI method)
Log Koc: 8.187 (MCI method)
Koc : 3.707E+007 L/kg (Kow method)
Log Koc: 7.569 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.249E-002 L/mol-sec
Kb Half-Life at pH 8: 246.878 days
Kb Half-Life at pH 7: 6.759 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.612 (BCF = 40.95 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.6350 days (HL = 431.5 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.084 (BCF = 1.213)
Log BAF Arnot-Gobas method (upper trophic) = 3.120 (BAF = 1319)
log Kow used: 12.13 (estimated)
Volatilization from Water:
Henry LC: 0.0449 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.308 hours
Half-Life from Model Lake : 212.5 hours (8.852 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 0.0339 1.29 1000
Water 13.1 1.44e+003 1000
Soil 84.5 2.88e+003 1000
Sediment 2.38 1.3e+004 0
Persistence Time: 1.71e+003 hr