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CAS Number: 71662-25-4
SMILES : CC(C)C(=O)OCCC(C)CCCC(C)C
CHEM : 3,7-dimethyloctyl 2-methylpropanoate
MOL FOR: C14 H28 O2
MOL WT : 228.38
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 5.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 251.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 2.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0257 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.43 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.5602
log Kow used: 5.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0258 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.96E-003 atm-m3/mole (4.01E+002 Pa-m3/mole)
Group Method: 1.12E-002 atm-m3/mole (1.13E+003 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: 1.379E-002 atm-m3/mole (1.397E+003 Pa-m3/mole)
VP: 0.0257 mm Hg (source: MPBPVP)
WS: 0.56 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.55 (KowWin est)
Log Kaw used: -0.791 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.341
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8130
Biowin2 (Non-Linear Model) : 0.9791
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8347 (weeks )
Biowin4 (Primary Survey Model) : 3.7472 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4736
Biowin6 (MITI Non-Linear Model): 0.5803
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2425
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): 3.36 Pa (0.0252 mm Hg)
Log Koa (Koawin est ): 6.341
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.93E-007
Octanol/air (Koa) model: 5.38E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.22E-005
Mackay model : 7.14E-005
Octanol/air (Koa) model: 4.31E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.2493 E-12 cm3/molecule-sec
Half-Life = 0.751 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.008 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.18E-005 (Junge-Pankow, Mackay avg)
4.31E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1501 L/kg (MCI method)
Log Koc: 3.176 (MCI method)
Koc : 8499 L/kg (Kow method)
Log Koc: 3.929 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.709E-002 L/mol-sec
Kb Half-Life at pH 8: 216.263 days
Kb Half-Life at pH 7: 5.921 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.332 (BCF = 2148 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4033 days (HL = 0.3951 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.194 (BCF = 156.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.195 (BAF = 156.8)
log Kow used: 5.55 (estimated)
Volatilization from Water:
Henry LC: 0.0112 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.621 hours
Half-Life from Model Lake : 144.4 hours (6.017 days)
Removal In Wastewater Treatment:
Total removal: 92.68 percent
Total biodegradation: 0.55 percent
Total sludge adsorption: 77.10 percent
Total to Air: 15.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.03 18 1000
Water 27.3 360 1000
Soil 65.3 720 1000
Sediment 1.36 3.24e+003 0
Persistence Time: 230 hr