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: 93154-79-1
SMILES : CCCCCCCCCCCOC(=O)c1ccco1
CHEM :
MOL FOR: C16 H26 O3
MOL WT : 266.38
------------------------------ 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) = 5.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 331.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 87.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.27E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0124 (Modified Grain method)
Subcooled liquid VP: 0.000368 mm Hg (25 deg C, Mod-Grain method)
: 0.0491 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1891
log Kow used: 5.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.31847 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.89E-004 atm-m3/mole (5.97E+001 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: 1.718E-004 atm-m3/mole (1.741E+001 Pa-m3/mole)
VP: 9.27E-005 mm Hg (source: MPBPVP)
WS: 0.189 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.86 (KowWin est)
Log Kaw used: -1.618 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.478
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9033
Biowin2 (Non-Linear Model) : 0.9942
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0490 (weeks )
Biowin4 (Primary Survey Model) : 3.9614 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7826
Biowin6 (MITI Non-Linear Model): 0.8761
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5842
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): 0.0491 Pa (0.000368 mm Hg)
Log Koa (Koawin est ): 7.478
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.11E-005
Octanol/air (Koa) model: 7.38E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0022
Mackay model : 0.00487
Octanol/air (Koa) model: 0.00059
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.5509 E-12 cm3/molecule-sec
Half-Life = 0.388 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.659 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00354 (Junge-Pankow, Mackay avg)
0.00059 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.49E+004 L/kg (MCI method)
Log Koc: 4.173 (MCI method)
Koc : 1.261E+004 L/kg (Kow method)
Log Koc: 4.101 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.740E-002 L/mol-sec
Kb Half-Life at pH 8: 214.478 days
Kb Half-Life at pH 7: 5.872 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.160 (BCF = 144.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2161 days (HL = 0.6079 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.349 (BCF = 223.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.355 (BAF = 226.6)
log Kow used: 5.86 (estimated)
Volatilization from Water:
Henry LC: 0.000589 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.288 hours
Half-Life from Model Lake : 172.7 hours (7.197 days)
Removal In Wastewater Treatment:
Total removal: 91.59 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 90.15 percent
Total to Air: 0.68 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.19 9.32 1000
Water 15.8 360 1000
Soil 76.3 720 1000
Sediment 6.68 3.24e+003 0
Persistence Time: 451 hr