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CAS Number: 27638-00-2
SMILES : O=C(OCC(COC(=O)CCCCCCCCCCC)O)CCCCCCCCCCC
CHEM : Dodecanoic acid, diester with 1,2,3-propanetriol
MOL FOR: C27 H52 O5
MOL WT : 456.71
------------------------------ 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) = 9.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 483.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 133.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.72E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 6.3E-009 (Modified Grain method)
Subcooled liquid VP: 5.76E-010 mm Hg (25 deg C, Mod-Grain method)
: 7.68E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.33e-005
log Kow used: 9.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.7437e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.78E-009 atm-m3/mole (7.88E-004 Pa-m3/mole)
Group Method: 1.58E-009 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: 4.481E-007 atm-m3/mole (4.540E-002 Pa-m3/mole)
VP: 4.72E-011 mm Hg (source: MPBPVP)
WS: 6.33E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.18 (KowWin est)
Log Kaw used: -6.497 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.677
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2541
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2270 (weeks )
Biowin4 (Primary Survey Model) : 4.3143 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2393
Biowin6 (MITI Non-Linear Model): 0.9903
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9239
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): 7.68E-008 Pa (5.76E-010 mm Hg)
Log Koa (Koawin est ): 15.677
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 39.1
Octanol/air (Koa) model: 1.17E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.0420 E-12 cm3/molecule-sec
Half-Life = 0.267 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.205 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.577E+004 L/kg (MCI method)
Log Koc: 4.818 (MCI method)
Koc : 2.885E+005 L/kg (Kow method)
Log Koc: 5.460 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.401E-002 L/mol-sec
Kb Half-Life at pH 8: 182.271 days
Kb Half-Life at pH 7: 4.990 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.459 (BCF = 288.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5702 days (HL = 0.269 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.095 (BCF = 1.246)
Log BAF Arnot-Gobas method (upper trophic) = 0.114 (BAF = 1.301)
log Kow used: 9.18 (estimated)
Volatilization from Water:
Henry LC: 1.58E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.919E+005 hours (3.3E+004 days)
Half-Life from Model Lake : 8.639E+006 hours (3.6E+005 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 0.42 6.41 1000
Water 21.8 360 1000
Soil 77.2 720 1000
Sediment 0.554 3.24e+003 0
Persistence Time: 532 hr