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: 27841-06-1
SMILES : O=C(OCC(C)(C)COC(=O)CCCCCCCCC)CCCCCCCCC
CHEM : Decanoic acid, 2,2-dimethyl-1,3-propanediyl ester
MOL FOR: C25 H48 O4
MOL WT : 412.66
------------------------------ 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) = 9.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 416.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 67.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.31E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000175 (Modified Grain method)
Subcooled liquid VP: 3.31E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000441 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.542e-005
log Kow used: 9.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.0727e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.21E-004 atm-m3/mole (1.22E+001 Pa-m3/mole)
Group Method: 4.99E-005 atm-m3/mole (5.06E+000 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: 4.613E-002 atm-m3/mole (4.674E+003 Pa-m3/mole)
VP: 1.31E-006 mm Hg (source: MPBPVP)
WS: 1.54E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.62 (KowWin est)
Log Kaw used: -2.306 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.926
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9324
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9522 (weeks )
Biowin4 (Primary Survey Model) : 4.0950 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1307
Biowin6 (MITI Non-Linear Model): 0.9762
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3596
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): 0.000441 Pa (3.31E-006 mm Hg)
Log Koa (Koawin est ): 11.926
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0068
Octanol/air (Koa) model: 0.207
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.197
Mackay model : 0.352
Octanol/air (Koa) model: 0.943
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.3118 E-12 cm3/molecule-sec
Half-Life = 0.440 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.279 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.275 (Junge-Pankow, Mackay avg)
0.943 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.806E+005 L/kg (MCI method)
Log Koc: 5.257 (MCI method)
Koc : 1.303E+006 L/kg (Kow method)
Log Koc: 6.115 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.884E-002 L/mol-sec
Kb Half-Life at pH 8: 1.166 years
Kb Half-Life at pH 7: 11.656 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.241 (BCF = 174.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0273 days (HL = 1.065 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.144 (BCF = 1.394)
Log BAF Arnot-Gobas method (upper trophic) = 0.415 (BAF = 2.599)
log Kow used: 9.62 (estimated)
Volatilization from Water:
Henry LC: 4.99E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 25.91 hours (1.079 days)
Half-Life from Model Lake : 453 hours (18.87 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.825 10.6 1000
Water 23.4 360 1000
Soil 75.2 720 1000
Sediment 0.596 3.24e+003 0
Persistence Time: 492 hr