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CAS Number: 4555-56-0
SMILES : CC(C)C1CCC2C1(CCC3(C2(CC=C4C3CCC5C4(CCC(C5(C)C)OC)C)C)C)C
CHEM :
MOL FOR: C31 H52 O1
MOL WT : 440.76
------------------------------ 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) = 9.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 436.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 182.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.27E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 8.36E-006 (Modified Grain method)
Subcooled liquid VP: 2.78E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000371 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.538e-006
log Kow used: 9.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00039935 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.52E-002 atm-m3/mole (5.59E+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: 5.562E-003 atm-m3/mole (5.635E+002 Pa-m3/mole)
VP: 6.27E-008 mm Hg (source: MPBPVP)
WS: 6.54E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.85 (KowWin est)
Log Kaw used: 0.353 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.497
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.7293
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.1559 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.4349 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0606
Biowin6 (MITI Non-Linear Model): 0.0012
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.9307
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): 0.000371 Pa (2.78E-006 mm Hg)
Log Koa (Koawin est ): 9.497
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00809
Octanol/air (Koa) model: 0.000771
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.226
Mackay model : 0.393
Octanol/air (Koa) model: 0.0581
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 131.9595 E-12 cm3/molecule-sec
Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.973 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):
0.31 (Junge-Pankow, Mackay avg)
0.0581 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.983E+007 L/kg (MCI method)
Log Koc: 7.475 (MCI method)
Koc : 1.918E+006 L/kg (Kow method)
Log Koc: 6.283 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.725 (BCF = 531.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.3994 days (HL = 2508 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.001 (BCF = 100.2)
Log BAF Arnot-Gobas method (upper trophic) = 5.684 (BAF = 4.834e+005)
log Kow used: 9.85 (estimated)
Volatilization from Water:
Henry LC: 0.0552 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.165 hours
Half-Life from Model Lake : 199.7 hours (8.319 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00919 1.28 1000
Water 3.34 4.32e+003 1000
Soil 64.3 8.64e+003 1000
Sediment 32.4 3.89e+004 0
Persistence Time: 6.52e+003 hr