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CAS Number: 34157-83-0
SMILES : CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O
CHEM :
MOL FOR: C29 H38 O4
MOL WT : 450.62
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 6.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 578.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 249.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.47E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 3.29E-013 (Modified Grain method)
Subcooled liquid VP: 6.78E-013 mm Hg (25 deg C, Mod-Grain method)
: 9.04E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.02106
log Kow used: 6.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0025884 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones-acid
Vinyl/Allyl Alcohols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.62E-009 atm-m3/mole (1.64E-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: 6.954E-014 atm-m3/mole (7.046E-009 Pa-m3/mole)
VP: 2.47E-015 mm Hg (source: MPBPVP)
WS: 0.0211 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.14 (KowWin est)
Log Kaw used: -7.179 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.319
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1484
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6448 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9232 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3412
Biowin6 (MITI Non-Linear Model): 0.0221
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.4061
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): 9.04E-011 Pa (6.78E-013 mm Hg)
Log Koa (Koawin est ): 13.319
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.32E+004
Octanol/air (Koa) model: 5.12
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 176.1105 E-12 cm3/molecule-sec
Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.729 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.615000 E-17 cm3/molecule-sec
Half-Life = 0.204 Days (at 7E11 mol/cm3)
Half-Life = 4.898 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.892E+004 L/kg (MCI method)
Log Koc: 4.461 (MCI method)
Koc : 2168 L/kg (Kow method)
Log Koc: 3.336 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.8040 days (HL = 63.69 days)
Log BCF Arnot-Gobas method (upper trophic) = 4.022 (BCF = 1.051e+004)
Log BAF Arnot-Gobas method (upper trophic) = 5.770 (BAF = 5.894e+005)
log Kow used: 6.14 (estimated)
Volatilization from Water:
Henry LC: 1.62E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.672E+005 hours (3.197E+004 days)
Half-Life from Model Lake : 8.37E+006 hours (3.487E+005 days)
Removal In Wastewater Treatment:
Total removal: 92.67 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.90 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 0.00937 1.12 1000
Water 4.84 4.32e+003 1000
Soil 79.4 8.64e+003 1000
Sediment 15.7 3.89e+004 0
Persistence Time: 5.42e+003 hr