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CAS Number: 114020-55-2
SMILES : CC(CCC=C(C)C(=O))C1CCC2(C1(CCC3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C
CHEM :
MOL FOR: C30 H46 O3
MOL WT : 454.70
------------------------------ 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) = 7.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 523.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 223.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.57E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 3.43E-011 (Modified Grain method)
Subcooled liquid VP: 3.46E-011 mm Hg (25 deg C, Mod-Grain method)
: 4.61E-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): 0.002883
log Kow used: 7.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.01414 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.77E-011 atm-m3/mole (6.86E-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: 5.333E-011 atm-m3/mole (5.404E-006 Pa-m3/mole)
VP: 2.57E-013 mm Hg (source: MPBPVP)
WS: 0.00288 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.25 (KowWin est)
Log Kaw used: -8.558 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.808
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2455
Biowin2 (Non-Linear Model) : 0.0762
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5057 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8818 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5528
Biowin6 (MITI Non-Linear Model): 0.0968
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.1035
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): 4.61E-009 Pa (3.46E-011 mm Hg)
Log Koa (Koawin est ): 15.808
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 650
Octanol/air (Koa) model: 1.58E+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 = 197.1612 E-12 cm3/molecule-sec
Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.651 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.576750 E-17 cm3/molecule-sec
Half-Life = 0.134 Days (at 7E11 mol/cm3)
Half-Life = 3.207 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 : 3.445E+004 L/kg (MCI method)
Log Koc: 4.537 (MCI method)
Koc : 3.091E+004 L/kg (Kow method)
Log Koc: 4.490 (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 = 4.000 (BCF = 1.001e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.5832 days (HL = 38.3 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.388 (BCF = 2443)
Log BAF Arnot-Gobas method (upper trophic) = 5.883 (BAF = 7.634e+005)
log Kow used: 7.25 (estimated)
Volatilization from Water:
Henry LC: 6.77E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.844E+007 hours (7.684E+005 days)
Half-Life from Model Lake : 2.012E+008 hours (8.382E+006 days)
Removal In Wastewater Treatment:
Total removal: 93.93 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.15 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 0.00819 0.926 1000
Water 5.24 4.32e+003 1000
Soil 83.1 8.64e+003 1000
Sediment 11.7 3.89e+004 0
Persistence Time: 5.15e+003 hr