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CAS Number: 514-46-5
SMILES : CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C
CHEM :
MOL FOR: C30 H50 O1
MOL WT : 426.73
------------------------------ 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) = 10.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 461.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 193.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.84E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.46E-008 (Modified Grain method)
MP (exp database): 140.5 deg C
Subcooled liquid VP: 2.7E-009 mm Hg (25 deg C, Mod-Grain method)
: 3.6E-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): 4.105e-006
log Kow used: 10.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0315e-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 : 4.79E-004 atm-m3/mole (4.86E+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: 2.517E-005 atm-m3/mole (2.550E+000 Pa-m3/mole)
VP: 1.84E-010 mm Hg (source: MPBPVP)
WS: 4.1E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.79 (KowWin est)
Log Kaw used: -1.708 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.498
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0326
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5676 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7478 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1270
Biowin6 (MITI Non-Linear Model): 0.0086
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.0338
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): 3.6E-007 Pa (2.7E-009 mm Hg)
Log Koa (Koawin est ): 12.498
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.33
Octanol/air (Koa) model: 0.773
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.997
Mackay model : 0.999
Octanol/air (Koa) model: 0.984
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 229.7642 E-12 cm3/molecule-sec
Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.559 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec
Half-Life = 0.023 Days (at 7E11 mol/cm3)
Half-Life = 32.747 Min
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
0.984 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.975E+006 L/kg (MCI method)
Log Koc: 6.776 (MCI method)
Koc : 3.033E+006 L/kg (Kow method)
Log Koc: 6.482 (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 = 2.266 (BCF = 184.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.0176 days (HL = 1041 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.026 (BCF = 10.62)
Log BAF Arnot-Gobas method (upper trophic) = 4.655 (BAF = 4.516e+004)
log Kow used: 10.79 (estimated)
Volatilization from Water:
Henry LC: 0.000479 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.633 hours
Half-Life from Model Lake : 223.8 hours (9.323 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 0.00379 0.367 1000
Water 6.26 4.32e+003 1000
Soil 92.2 8.64e+003 1000
Sediment 1.57 3.89e+004 0
Persistence Time: 4.56e+003 hr