This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 104700-98-3
SMILES : CC(CCC=C(C)C(=O))C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
CHEM :
MOL FOR: C30 H44 O2
MOL WT : 436.68
------------------------------ 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) = 7.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 489.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 207.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.03E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 8.04E-008 (Modified Grain method)
Subcooled liquid VP: 5.18E-008 mm Hg (25 deg C, Mod-Grain method)
: 6.91E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0003293
log Kow used: 7.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.016938 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.33E-006 atm-m3/mole (1.34E-001 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: 1.052E-006 atm-m3/mole (1.066E-001 Pa-m3/mole)
VP: 6.03E-010 mm Hg (source: MPBPVP)
WS: 0.000329 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.89 (KowWin est)
Log Kaw used: -4.265 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.155
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0954
Biowin2 (Non-Linear Model) : 0.0336
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3855 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7784 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4255
Biowin6 (MITI Non-Linear Model): 0.0591
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.3028
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): 6.91E-006 Pa (5.18E-008 mm Hg)
Log Koa (Koawin est ): 12.155
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.434
Octanol/air (Koa) model: 0.351
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.94
Mackay model : 0.972
Octanol/air (Koa) model: 0.966
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 336.9922 E-12 cm3/molecule-sec
Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.852 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 35.405499 E-17 cm3/molecule-sec
Half-Life = 0.032 Days (at 7E11 mol/cm3)
Half-Life = 46.610 Min
Fraction sorbed to airborne particulates (phi):
0.956 (Junge-Pankow, Mackay avg)
0.966 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.376E+005 L/kg (MCI method)
Log Koc: 5.641 (MCI method)
Koc : 1.801E+005 L/kg (Kow method)
Log Koc: 5.256 (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 = 3.687 (BCF = 4865 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.9762 days (HL = 94.67 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.161 (BCF = 1450)
Log BAF Arnot-Gobas method (upper trophic) = 6.333 (BAF = 2.154e+006)
log Kow used: 7.89 (estimated)
Volatilization from Water:
Henry LC: 1.33E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 922 hours (38.42 days)
Half-Life from Model Lake : 1.023E+004 hours (426.4 days)
Removal In Wastewater Treatment:
Total removal: 94.01 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.23 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 0.00274 0.385 1000
Water 3.25 4.32e+003 1000
Soil 63.5 8.64e+003 1000
Sediment 33.3 3.89e+004 0
Persistence Time: 6.63e+003 hr