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: 13945-76-1
SMILES : O=C(OCCCCCCCCCCCC)CCCCCCCCCCC
CHEM : Dodecanoic acid, dodecyl ester
MOL FOR: C24 H48 O2
MOL WT : 368.65
------------------------------ 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) = 10.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 407.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 126.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.42E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 7.23E-005 (Modified Grain method)
Subcooled liquid VP: 5.61E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000748 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.571e-006
log Kow used: 10.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.9623e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.73E-002 atm-m3/mole (6.82E+003 Pa-m3/mole)
Group Method: 1.58E-001 atm-m3/mole (1.60E+004 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: 7.362E-002 atm-m3/mole (7.460E+003 Pa-m3/mole)
VP: 5.42E-007 mm Hg (source: MPBPVP)
WS: 3.57E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.69 (KowWin est)
Log Kaw used: 0.440 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.250
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9631
Biowin2 (Non-Linear Model) : 0.9961
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1214 (weeks )
Biowin4 (Primary Survey Model) : 4.0830 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9977
Biowin6 (MITI Non-Linear Model): 0.9673
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7591
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): 0.000748 Pa (5.61E-006 mm Hg)
Log Koa (Koawin est ): 10.250
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00401
Octanol/air (Koa) model: 0.00437
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.127
Mackay model : 0.243
Octanol/air (Koa) model: 0.259
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.8483 E-12 cm3/molecule-sec
Half-Life = 0.371 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.449 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.185 (Junge-Pankow, Mackay avg)
0.259 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.543E+005 L/kg (MCI method)
Log Koc: 5.980 (MCI method)
Koc : 5.922E+006 L/kg (Kow method)
Log Koc: 6.772 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.077E-002 L/mol-sec
Kb Half-Life at pH 8: 2.040 years
Kb Half-Life at pH 7: 20.398 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.721 (BCF = 52.63 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1078 days (HL = 12.82 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.147 (BCF = 1.403)
Log BAF Arnot-Gobas method (upper trophic) = 2.071 (BAF = 117.6)
log Kow used: 10.69 (estimated)
Volatilization from Water:
Henry LC: 0.158 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.966 hours
Half-Life from Model Lake : 182.4 hours (7.602 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.793 8.9 1000
Water 24.3 360 1000
Soil 74.6 720 1000
Sediment 0.28 3.24e+003 0
Persistence Time: 470 hr