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 Num: 007540-53-6
SMILES : O=C(OCCC(CCC=C(C)C)C)CCCC
CHEM : Pentanoic acid, 3,7-dimethyl-6-octenyl ester
MOL FOR: C15 H28 O2
MOL WT : 240.39
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 6.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 287.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 24.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0037 (Modified Grain method)
VP (Pa, 25 deg C) : 0.494 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1879
log Kow used: 6.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.80156 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.45E-003 atm-m3/mole (5.53E+002 Pa-m3/mole)
Group Method: 1.94E-003 atm-m3/mole (1.97E+002 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: 6.228E-003 atm-m3/mole (6.311E+002 Pa-m3/mole)
VP: 0.0037 mm Hg (source: MPBPVP)
WS: 0.188 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.03 (KowWin est)
Log Kaw used: -0.652 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.682
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9157
Biowin2 (Non-Linear Model) : 0.9960
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1065 (weeks )
Biowin4 (Primary Survey Model) : 3.9989 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6438
Biowin6 (MITI Non-Linear Model): 0.7398
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3145
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): 0.493 Pa (0.0037 mm Hg)
Log Koa (Koawin est ): 6.682
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.08E-006
Octanol/air (Koa) model: 1.18E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00022
Mackay model : 0.000486
Octanol/air (Koa) model: 9.44E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 99.1726 E-12 cm3/molecule-sec
Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.294 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000353 (Junge-Pankow, Mackay avg)
9.44E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3187 L/kg (MCI method)
Log Koc: 3.503 (MCI method)
Koc : 1.566E+004 L/kg (Kow method)
Log Koc: 4.195 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.317E-002 L/mol-sec
Kb Half-Life at pH 8: 150.863 days
Kb Half-Life at pH 7: 4.130 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.274 (BCF = 187.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0319 days (HL = 1.076 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.566 (BCF = 368.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.593 (BAF = 392)
log Kow used: 6.03 (estimated)
Volatilization from Water:
Henry LC: 0.00194 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.05 hours
Half-Life from Model Lake : 152.4 hours (6.349 days)
Removal In Wastewater Treatment:
Total removal: 92.53 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 90.41 percent
Total to Air: 1.37 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0964 0.513 1000
Water 17.2 360 1000
Soil 81 720 1000
Sediment 1.65 3.24e+003 0
Persistence Time: 385 hr