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: 93839-05-5
SMILES : C1C2(CCC1C(C)(C)C2OC(=O)CCCCCCCCCCCCCCCCC)C
CHEM :
MOL FOR: C28 H52 O2
MOL WT : 420.73
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 11.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 439.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 168.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.94E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.92E-006 (Modified Grain method)
Subcooled liquid VP: 8.97E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.00012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.254e-007
log Kow used: 11.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.2073e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.06E-002 atm-m3/mole (4.12E+003 Pa-m3/mole)
Group Method: 2.39E-002 atm-m3/mole (2.42E+003 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: 7.221E-002 atm-m3/mole (7.316E+003 Pa-m3/mole)
VP: 2.94E-008 mm Hg (source: MPBPVP)
WS: 2.25E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.71 (KowWin est)
Log Kaw used: 0.220 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.490
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4620
Biowin2 (Non-Linear Model) : 0.3802
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2837 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4319 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8158
Biowin6 (MITI Non-Linear Model): 0.7358
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1618
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): 0.00012 Pa (8.97E-007 mm Hg)
Log Koa (Koawin est ): 11.490
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0251
Octanol/air (Koa) model: 0.0759
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.475
Mackay model : 0.667
Octanol/air (Koa) model: 0.859
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.8284 E-12 cm3/molecule-sec
Half-Life = 0.371 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.452 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.571 (Junge-Pankow, Mackay avg)
0.859 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.441E+006 L/kg (MCI method)
Log Koc: 6.809 (MCI method)
Koc : 2.171E+007 L/kg (Kow method)
Log Koc: 7.337 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.251E-002 L/mol-sec
Kb Half-Life at pH 8: 356.436 days
Kb Half-Life at pH 7: 9.759 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.217 (BCF = 16.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.9902 days (HL = 97.77 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.079 (BCF = 1.199)
Log BAF Arnot-Gobas method (upper trophic) = 2.847 (BAF = 703)
log Kow used: 11.71 (estimated)
Volatilization from Water:
Henry LC: 0.0239 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.143 hours
Half-Life from Model Lake : 195.4 hours (8.141 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 0.272 8.9 1000
Water 16.2 900 1000
Soil 83.3 1.8e+003 1000
Sediment 0.242 8.1e+003 0
Persistence Time: 1.18e+003 hr