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CAS Number: 62499-11-0
SMILES : CC(=CCCC(C(=O))C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)O
CHEM :
MOL FOR: C30 H44 O4
MOL WT : 468.68
------------------------------ 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) = 7.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 558.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 239.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.21E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 5.62E-010 (Modified Grain method)
Subcooled liquid VP: 8.86E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.18E-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): 0.0009969
log Kow used: 7.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0035153 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.04E-011 atm-m3/mole (1.05E-006 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: 2.604E-009 atm-m3/mole (2.639E-004 Pa-m3/mole)
VP: 4.21E-012 mm Hg (source: MPBPVP)
WS: 0.000997 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.55 (KowWin est)
Log Kaw used: -9.371 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.921
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1528
Biowin2 (Non-Linear Model) : 0.0404
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6794 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.1178 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5381
Biowin6 (MITI Non-Linear Model): 0.1035
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.1294
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): 1.18E-007 Pa (8.86E-010 mm Hg)
Log Koa (Koawin est ): 16.921
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 25.4
Octanol/air (Koa) model: 2.05E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 202.2710 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.635 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):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.097E+004 L/kg (MCI method)
Log Koc: 4.491 (MCI method)
Koc : 1.987E+004 L/kg (Kow method)
Log Koc: 4.298 (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) = 1.9204 days (HL = 83.25 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.387 (BCF = 2438)
Log BAF Arnot-Gobas method (upper trophic) = 6.374 (BAF = 2.368e+006)
log Kow used: 7.55 (estimated)
Volatilization from Water:
Henry LC: 1.04E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.219E+008 hours (5.078E+006 days)
Half-Life from Model Lake : 1.33E+009 hours (5.54E+007 days)
Removal In Wastewater Treatment:
Total removal: 93.98 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.20 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 0.00559 0.754 1000
Water 5.21 4.32e+003 1000
Soil 87.6 8.64e+003 1000
Sediment 7.16 3.89e+004 0
Persistence Time: 5.4e+003 hr