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CAS Number: 220359-72-8
SMILES : CC1=C(C2CC(CCC2(CC1)C)(C)C)CCC=C(C)CCC(=C(C)C)C(C)CCCO
CHEM :
MOL FOR: C30 H52 O1
MOL WT : 428.75
------------------------------ 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) = 11.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 476.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 189.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.8E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.4E-009 (Modified Grain method)
Subcooled liquid VP: 9.56E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.27E-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): 3.951e-007
log Kow used: 11.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2584e-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 : 3.02E-003 atm-m3/mole (3.06E+002 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: 2.570E-005 atm-m3/mole (2.604E+000 Pa-m3/mole)
VP: 1.8E-011 mm Hg (source: MPBPVP)
WS: 3.95E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.97 (KowWin est)
Log Kaw used: -0.908 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.878
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3343
Biowin2 (Non-Linear Model) : 0.0045
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9874 (months )
Biowin4 (Primary Survey Model) : 3.0517 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1488
Biowin6 (MITI Non-Linear Model): 0.0197
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9543
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): 1.27E-007 Pa (9.56E-010 mm Hg)
Log Koa (Koawin est ): 12.878
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 23.5
Octanol/air (Koa) model: 1.85
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
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 = 331.8176 E-12 cm3/molecule-sec
Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.209 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 283.000000 E-17 cm3/molecule-sec
Half-Life = 0.004 Days (at 7E11 mol/cm3)
Half-Life = 5.831 Min
Reaction With Nitrate Radicals May Be Important!
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 : 6.829E+006 L/kg (MCI method)
Log Koc: 6.834 (MCI method)
Koc : 1.363E+007 L/kg (Kow method)
Log Koc: 7.135 (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 = 1.093 (BCF = 12.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.5624 days (HL = 3651 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.234 (BCF = 1.714)
Log BAF Arnot-Gobas method (upper trophic) = 3.609 (BAF = 4068)
log Kow used: 11.97 (estimated)
Volatilization from Water:
Henry LC: 0.00302 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.514 hours
Half-Life from Model Lake : 201.1 hours (8.377 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 0.00256 0.0863 1000
Water 13.9 1.44e+003 1000
Soil 85.9 2.88e+003 1000
Sediment 0.163 1.3e+004 0
Persistence Time: 1.62e+003 hr