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CAS Num: 060788-25-2
SMILES : O=C(OCCC(CCC=C(C)C)C)C(=O)OCC
CHEM : Ethanedioic acid, 3,7-dimethyl-6-octenyl ethyl ester
MOL FOR: C14 H24 O4
MOL WT : 256.35
------------------------------ 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) = 4.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 284.96 (Adapted Stein & Brown method)
Melting Pt (deg C): -26.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00432 (Modified Grain method)
VP (Pa, 25 deg C) : 0.576 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.857
log Kow used: 4.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 38.162 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.36E-005 atm-m3/mole (4.42E+000 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: 2.125E-004 atm-m3/mole (2.153E+001 Pa-m3/mole)
VP: 0.00432 mm Hg (source: MPBPVP)
WS: 6.86 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.10 (KowWin est)
Log Kaw used: -2.749 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.849
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9739
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9131 (weeks )
Biowin4 (Primary Survey Model) : 3.9358 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8412
Biowin6 (MITI Non-Linear Model): 0.8977
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7521
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): 0.576 Pa (0.00432 mm Hg)
Log Koa (Koawin est ): 6.849
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.21E-006
Octanol/air (Koa) model: 1.73E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000188
Mackay model : 0.000416
Octanol/air (Koa) model: 0.000139
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 97.7490 E-12 cm3/molecule-sec
Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.313 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):
0.000302 (Junge-Pankow, Mackay avg)
0.000139 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 63.83 L/kg (MCI method)
Log Koc: 1.805 (MCI method)
Koc : 542.5 L/kg (Kow method)
Log Koc: 2.734 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.373 (BCF = 236.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4460 days (HL = 0.03581 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.201 (BCF = 15.88)
Log BAF Arnot-Gobas method (upper trophic) = 1.201 (BAF = 15.88)
log Kow used: 4.10 (estimated)
Volatilization from Water:
Henry LC: 4.36E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 23.13 hours
Half-Life from Model Lake : 386.6 hours (16.11 days)
Removal In Wastewater Treatment:
Total removal: 36.02 percent
Total biodegradation: 0.35 percent
Total sludge adsorption: 34.19 percent
Total to Air: 1.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0782 0.514 1000
Water 29.1 360 1000
Soil 70.7 720 1000
Sediment 0.129 3.24e+003 0
Persistence Time: 386 hr