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CAS Number: 62462-35-5
SMILES : CC(CC(C)C(C)(C)C(C)=C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C
CHEM :
MOL FOR: C33 H56 O1
MOL WT : 468.81
------------------------------ 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) = 11.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 471.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 199.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.05E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.74E-009 (Modified Grain method)
Subcooled liquid VP: 1.41E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.87E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.503e-007
log Kow used: 11.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.468e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.05E-004 atm-m3/mole (8.16E+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: 1.685E-005 atm-m3/mole (1.708E+000 Pa-m3/mole)
VP: 2.05E-011 mm Hg (source: MPBPVP)
WS: 7.5E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.35 (KowWin est)
Log Kaw used: -1.483 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.833
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2366
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.2625 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5336 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0247
Biowin6 (MITI Non-Linear Model): 0.0017
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.7066
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): 1.88E-007 Pa (1.41E-009 mm Hg)
Log Koa (Koawin est ): 12.833
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 16
Octanol/air (Koa) model: 1.67
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 0.993
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 175.1025 E-12 cm3/molecule-sec
Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.733 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec
Half-Life = 0.134 Days (at 7E11 mol/cm3)
Half-Life = 3.224 Hrs
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
0.993 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.39E+007 L/kg (MCI method)
Log Koc: 7.378 (MCI method)
Koc : 6.19E+006 L/kg (Kow method)
Log Koc: 6.792 (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 = 1.995 (BCF = 98.82 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.1702 days (HL = 1480 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.588 (BCF = 3.873)
Log BAF Arnot-Gobas method (upper trophic) = 4.153 (BAF = 1.422e+004)
log Kow used: 11.35 (estimated)
Volatilization from Water:
Henry LC: 0.000805 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.784 hours
Half-Life from Model Lake : 222.8 hours (9.285 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 0.00981 1.01 1000
Water 6.13 4.32e+003 1000
Soil 92.2 8.64e+003 1000
Sediment 1.69 3.89e+004 0
Persistence Time: 4.67e+003 hr