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: 5973-06-8
SMILES : O=C(OC2CCC1(C3C(CCC1C2(C)C)(C)C5(C(=CC3)C4CC(C)(C)CCC4(C)CC5)C)C)CCCC
CCCCCCCCCCC
CHEM :
MOL FOR: C46 H80 O2
MOL WT : 665.15
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 17.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 626.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 271.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.86E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 3.82E-012 (Modified Grain method)
Subcooled liquid VP: 1.48E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.98E-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): 1.574e-013
log Kow used: 17.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.6515e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.93E-001 atm-m3/mole (6.01E+004 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: 1.590E-001 atm-m3/mole (1.611E+004 Pa-m3/mole)
VP: 2.86E-014 mm Hg (source: MPBPVP)
WS: 1.57E-013 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 17.07 (KowWin est)
Log Kaw used: 1.385 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.685
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3901
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.8951 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.4655 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4315
Biowin6 (MITI Non-Linear Model): 0.0225
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.7833
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): 1.97E-009 Pa (1.48E-011 mm Hg)
Log Koa (Koawin est ): 15.685
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.52E+003
Octanol/air (Koa) model: 1.19E+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 = 135.5845 E-12 cm3/molecule-sec
Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.947 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 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 : 1E+010 L/kg (MCI method)
Log Koc: 11.100 (MCI method)
Koc : 2.002E+010 L/kg (Kow method)
Log Koc: 10.301 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.104E-003 L/mol-sec
Kb Half-Life at pH 8: 3.092 years
Kb Half-Life at pH 7: 30.917 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 4.6541 days (HL = 4.509e+004 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.032 (BAF = 0.9292)
log Kow used: 17.07 (estimated)
Volatilization from Water:
Henry LC: 0.593 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.634 hours
Half-Life from Model Lake : 245 hours (10.21 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 0.0122 1.25 1000
Water 6.24 4.32e+003 1000
Soil 93.7 8.64e+003 1000
Sediment 0.00138 3.89e+004 0
Persistence Time: 4.63e+003 hr