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: 59000-59-8
SMILES : CCCC(=O)OC1CCC2(C(C1)CCC3C2CCC4(C3CCC4C(C)CCCC(C)C)C)C
CHEM :
MOL FOR: C31 H54 O2
MOL WT : 458.77
------------------------------ 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) = 10.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 461.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 177.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.54E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 8.72E-007 (Modified Grain method)
Subcooled liquid VP: 2.51E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.34E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.668e-007
log Kow used: 10.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2036e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.85E-002 atm-m3/mole (1.87E+003 Pa-m3/mole)
Group Method: 2.68E-003 atm-m3/mole (2.72E+002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.148E-003 atm-m3/mole (5.217E+002 Pa-m3/mole)
VP: 6.54E-009 mm Hg (source: MPBPVP)
WS: 7.67E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.81 (KowWin est)
Log Kaw used: -0.121 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.931
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3355
Biowin2 (Non-Linear Model) : 0.0535
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9013 (months )
Biowin4 (Primary Survey Model) : 3.1079 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2267
Biowin6 (MITI Non-Linear Model): 0.0170
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1831
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): 3.35E-005 Pa (2.51E-007 mm Hg)
Log Koa (Koawin est ): 10.931
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0896
Octanol/air (Koa) model: 0.0209
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.764
Mackay model : 0.878
Octanol/air (Koa) model: 0.626
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 43.9162 E-12 cm3/molecule-sec
Half-Life = 0.244 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.923 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.821 (Junge-Pankow, Mackay avg)
0.626 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.018E+007 L/kg (MCI method)
Log Koc: 7.480 (MCI method)
Koc : 6.9E+006 L/kg (Kow method)
Log Koc: 6.839 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.563E-002 L/mol-sec
Kb Half-Life at pH 8: 1.405 years
Kb Half-Life at pH 7: 14.054 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.256 (BCF = 180.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.2657 days (HL = 184.4 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.686 (BCF = 4.847)
Log BAF Arnot-Gobas method (upper trophic) = 4.103 (BAF = 1.268e+004)
log Kow used: 10.81 (estimated)
Volatilization from Water:
Henry LC: 0.00268 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.654 hours
Half-Life from Model Lake : 208.5 hours (8.689 days)
Removal In Wastewater Treatment:
Total removal: 94.04 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 0.111 5.85 1000
Water 11.2 1.44e+003 1000
Soil 80.4 2.88e+003 1000
Sediment 8.28 1.3e+004 0
Persistence Time: 1.97e+003 hr