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CAS Number: 178330-51-3
SMILES : CC(CCC=C(C)C)C1CCC2(C1(CCC3(C2CCC(=C(C)C)C3CCCO)C)C)C
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) = 11.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 467.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 182.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.13E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 5.5E-009 (Modified Grain method)
Subcooled liquid VP: 1.82E-009 mm Hg (25 deg C, Mod-Grain method)
: 2.43E-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): 2.569e-006
log Kow used: 11.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.6663e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.09E-003 atm-m3/mole (1.10E+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: 9.069E-006 atm-m3/mole (9.190E-001 Pa-m3/mole)
VP: 4.13E-011 mm Hg (source: MPBPVP)
WS: 2.57E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.02 (KowWin est)
Log Kaw used: -1.351 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.371
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1504
Biowin2 (Non-Linear Model) : 0.0008
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7753 (months )
Biowin4 (Primary Survey Model) : 2.8983 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1622
Biowin6 (MITI Non-Linear Model): 0.0123
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3816
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): 2.43E-007 Pa (1.82E-009 mm Hg)
Log Koa (Koawin est ): 12.371
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 12.4
Octanol/air (Koa) model: 0.577
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 0.979
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 226.6492 E-12 cm3/molecule-sec
Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.566 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 163.000000 E-17 cm3/molecule-sec
Half-Life = 0.007 Days (at 7E11 mol/cm3)
Half-Life = 10.124 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
0.979 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.003E+006 L/kg (MCI method)
Log Koc: 6.845 (MCI method)
Koc : 4.066E+006 L/kg (Kow method)
Log Koc: 6.609 (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 = 2.157 (BCF = 143.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.0445 days (HL = 1108 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.833 (BCF = 6.813)
Log BAF Arnot-Gobas method (upper trophic) = 4.442 (BAF = 2.765e+004)
log Kow used: 11.02 (estimated)
Volatilization from Water:
Henry LC: 0.00109 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.225 hours
Half-Life from Model Lake : 208.8 hours (8.7 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 0.00427 0.147 1000
Water 13.7 1.44e+003 1000
Soil 84.9 2.88e+003 1000
Sediment 1.46 1.3e+004 0
Persistence Time: 1.64e+003 hr