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CAS Number: 88717-97-9
SMILES : CC1(CCC2(CC=C3C4(CCC5C(C(=O)CCC5(C4CCC3(C2C1)C)C)(C)C)C)CO)C
CHEM :
MOL FOR: C30 H48 O2
MOL WT : 440.72
------------------------------ 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) = 7.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 494.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 209.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.03E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 4.05E-010 (Modified Grain method)
Subcooled liquid VP: 2.79E-010 mm Hg (25 deg C, Mod-Grain method)
: 3.72E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.003802
log Kow used: 7.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.05855 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.58E-008 atm-m3/mole (6.67E-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: 4.621E-010 atm-m3/mole (4.683E-005 Pa-m3/mole)
VP: 3.03E-012 mm Hg (source: MPBPVP)
WS: 0.0038 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.22 (KowWin est)
Log Kaw used: -5.570 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.790
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4003
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.0900 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.3985 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3787
Biowin6 (MITI Non-Linear Model): 0.0325
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.1147
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): 3.72E-008 Pa (2.79E-010 mm Hg)
Log Koa (Koawin est ): 12.790
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 80.6
Octanol/air (Koa) model: 1.51
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.992
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 128.0070 E-12 cm3/molecule-sec
Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.003 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.992 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.969E+005 L/kg (MCI method)
Log Koc: 5.843 (MCI method)
Koc : 5.045E+004 L/kg (Kow method)
Log Koc: 4.703 (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 = 4.019 (BCF = 1.044e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.8677 days (HL = 73.74 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.598 (BCF = 3966)
Log BAF Arnot-Gobas method (upper trophic) = 6.336 (BAF = 2.166e+006)
log Kow used: 7.22 (estimated)
Volatilization from Water:
Henry LC: 6.58E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.868E+004 hours (778.4 days)
Half-Life from Model Lake : 2.04E+005 hours (8499 days)
Removal In Wastewater Treatment:
Total removal: 93.92 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.14 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 0.00888 1.85 1000
Water 1.58 4.32e+003 1000
Soil 48.8 8.64e+003 1000
Sediment 49.6 3.89e+004 0
Persistence Time: 9.06e+003 hr