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: 16595-43-0
SMILES : CCC(C)C(=O)C1=C(C(C(=O)C(C1(=O))(CC=C(C)C)CC=C(C)C)(CC=C(C)C)CC=C(C)C
)O
CHEM :
MOL FOR: C31 H46 O4
MOL WT : 482.71
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 9.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 585.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 252.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.35E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 1.8E-013 (Modified Grain method)
Subcooled liquid VP: 4.08E-013 mm Hg (25 deg C, Mod-Grain method)
: 5.44E-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): 6.504e-006
log Kow used: 9.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.6207e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.84E-013 atm-m3/mole (8.95E-008 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: 1.318E-010 atm-m3/mole (1.336E-005 Pa-m3/mole)
VP: 1.35E-015 mm Hg (source: MPBPVP)
WS: 6.5E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.55 (KowWin est)
Log Kaw used: -10.442 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.992
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3291
Biowin2 (Non-Linear Model) : 0.0005
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8007 (months )
Biowin4 (Primary Survey Model) : 2.9072 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1509
Biowin6 (MITI Non-Linear Model): 0.0086
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.0010
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): 5.44E-011 Pa (4.08E-013 mm Hg)
Log Koa (Koawin est ): 19.992
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.51E+004
Octanol/air (Koa) model: 2.41E+007
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 = 458.6283 E-12 cm3/molecule-sec
Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.792 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 172.175003 E-17 cm3/molecule-sec
Half-Life = 0.007 Days (at 7E11 mol/cm3)
Half-Life = 9.585 Min
Reaction With Nitrate Radicals May Be Important!
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 : 5.554E+006 L/kg (MCI method)
Log Koc: 6.745 (MCI method)
Koc : 4.964E+006 L/kg (Kow method)
Log Koc: 6.696 (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 = 2.876 (BCF = 752.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.7366 days (HL = 54.52 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.448 (BCF = 28.07)
Log BAF Arnot-Gobas method (upper trophic) = 4.590 (BAF = 3.889e+004)
log Kow used: 9.55 (estimated)
Volatilization from Water:
Henry LC: 8.84E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.455E+009 hours (6.063E+007 days)
Half-Life from Model Lake : 1.587E+010 hours (6.614E+008 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.00286 0.124 1000
Water 9.71 1.44e+003 1000
Soil 67.1 2.88e+003 1000
Sediment 23.2 1.3e+004 0
Persistence Time: 2.07e+003 hr