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CAS Number: 472-30-0
SMILES : CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C
CHEM :
MOL FOR: C30 H48 O3
MOL WT : 456.72
------------------------------ 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) = 8.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 530.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 226.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.52E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 2.02E-011 (Modified Grain method)
Subcooled liquid VP: 2.21E-011 mm Hg (25 deg C, Mod-Grain method)
: 2.95E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0003723
log Kow used: 8.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0031087 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.21E-009 atm-m3/mole (1.23E-004 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: 2.454E-010 atm-m3/mole (2.486E-005 Pa-m3/mole)
VP: 1.52E-013 mm Hg (source: MPBPVP)
WS: 0.000372 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.74 (KowWin est)
Log Kaw used: -7.306 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.046
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0258
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8660 (months )
Biowin4 (Primary Survey Model) : 3.0901 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2175
Biowin6 (MITI Non-Linear Model): 0.0079
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6815
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): 2.95E-009 Pa (2.21E-011 mm Hg)
Log Koa (Koawin est ): 16.046
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.02E+003
Octanol/air (Koa) model: 2.73E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 152.3494 E-12 cm3/molecule-sec
Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.842 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec
Half-Life = 0.077 Days (at 7E11 mol/cm3)
Half-Life = 1.860 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.229E+005 L/kg (MCI method)
Log Koc: 5.626 (MCI method)
Koc : 3.79E+004 L/kg (Kow method)
Log Koc: 4.579 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.4608 days (HL = 289 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.739 (BCF = 548.7)
Log BAF Arnot-Gobas method (upper trophic) = 6.282 (BAF = 1.913e+006)
log Kow used: 8.74 (estimated)
Volatilization from Water:
Henry LC: 1.21E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.034E+006 hours (4.309E+004 days)
Half-Life from Model Lake : 1.128E+007 hours (4.7E+005 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.0214 0.884 1000
Water 11.3 1.44e+003 1000
Soil 75.5 2.88e+003 1000
Sediment 13.1 1.3e+004 0
Persistence Time: 1.89e+003 hr