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: 18829-89-5
SMILES : O=C(CCCC=CCC=CCCCCC)OC
CHEM :
MOL FOR: C15 H26 O2
MOL WT : 238.37
------------------------------ 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) = 5.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 305.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00133 (Modified Grain method)
VP (Pa, 25 deg C) : 0.177 (Modified Grain method)
Subcooled liquid VP: 0.00146 mm Hg (25 deg C, Mod-Grain method)
: 0.194 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2842
log Kow used: 5.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.63844 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.06E-003 atm-m3/mole (4.12E+002 Pa-m3/mole)
Group Method: 5.11E-004 atm-m3/mole (5.18E+001 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: 1.468E-003 atm-m3/mole (1.487E+002 Pa-m3/mole)
VP: 0.00133 mm Hg (source: MPBPVP)
WS: 0.284 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.84 (KowWin est)
Log Kaw used: -0.780 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.620
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9167
Biowin2 (Non-Linear Model) : 0.9961
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1109 (weeks )
Biowin4 (Primary Survey Model) : 4.0019 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7676
Biowin6 (MITI Non-Linear Model): 0.8428
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4449
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.195 Pa (0.00146 mm Hg)
Log Koa (Koawin est ): 6.620
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.54E-005
Octanol/air (Koa) model: 1.02E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000556
Mackay model : 0.00123
Octanol/air (Koa) model: 8.19E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 122.1606 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 137.3606 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.051 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.934 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000894 (Junge-Pankow, Mackay avg)
8.19E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4304 L/kg (MCI method)
Log Koc: 3.634 (MCI method)
Koc : 1.23E+004 L/kg (Kow method)
Log Koc: 4.090 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.016E-002 L/mol-sec
Kb Half-Life at pH 8: 266.000 days
Kb Half-Life at pH 7: 7.283 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.143 (BCF = 139.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0019 days (HL = 0.9956 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.563 (BCF = 365.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.578 (BAF = 378.5)
log Kow used: 5.84 (estimated)
Volatilization from Water:
Henry LC: 0.000511 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.344 hours
Half-Life from Model Lake : 165.9 hours (6.914 days)
Removal In Wastewater Treatment:
Total removal: 91.46 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 90.08 percent
Total to Air: 0.63 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.11 0.704 1000
Water 17.3 360 1000
Soil 80.3 720 1000
Sediment 2.24 3.24e+003 0
Persistence Time: 421 hr