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: 94231-50-2
SMILES : C1(C)=CCC(CC=C(CC)COC(=O)C)C1(C)C
CHEM :
MOL FOR: C16 H26 O2
MOL WT : 250.38
------------------------------ 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) = 6.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 305.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 64.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000623 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0831 (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): 0.1336
log Kow used: 6.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2913 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.31E-003 atm-m3/mole (3.36E+002 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: 1.536E-003 atm-m3/mole (1.557E+002 Pa-m3/mole)
VP: 0.000623 mm Hg (source: MPBPVP)
WS: 0.134 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.14 (KowWin est)
Log Kaw used: -0.869 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.009
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6186
Biowin2 (Non-Linear Model) : 0.8593
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5739 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5620 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5735
Biowin6 (MITI Non-Linear Model): 0.4237
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1262
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): 0.195 Pa (0.00146 mm Hg)
Log Koa (Koawin est ): 7.009
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.54E-005
Octanol/air (Koa) model: 2.51E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000556
Mackay model : 0.00123
Octanol/air (Koa) model: 0.0002
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 181.1029 E-12 cm3/molecule-sec
Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.709 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec
Half-Life = 0.023 Days (at 7E11 mol/cm3)
Half-Life = 32.747 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000894 (Junge-Pankow, Mackay avg)
0.0002 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4659 L/kg (MCI method)
Log Koc: 3.668 (MCI method)
Koc : 1.802E+004 L/kg (Kow method)
Log Koc: 4.256 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.467E-001 L/mol-sec
Kb Half-Life at pH 8: 23.141 days
Kb Half-Life at pH 7: 231.410 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.720 (BCF = 5248 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2545 days (HL = 1.797 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.761 (BCF = 576.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.849 (BAF = 706.3)
log Kow used: 6.14 (estimated)
Volatilization from Water:
Henry LC: 0.00331 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.895 hours
Half-Life from Model Lake : 153.3 hours (6.389 days)
Removal In Wastewater Treatment:
Total removal: 92.98 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 90.48 percent
Total to Air: 1.76 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0442 0.394 1000
Water 11.1 900 1000
Soil 86.1 1.8e+003 1000
Sediment 2.79 8.1e+003 0
Persistence Time: 762 hr