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CAS Num: 006283-92-7
SMILES : O=C(OCCCCCCCCCCCC)C(O)C
CHEM : Propanoic acid, 2-hydroxy-, dodecyl ester
MOL FOR: C15 H30 O3
MOL WT : 258.40
------------------------------ 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) = 4.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 334.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 77.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.42E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00059 (Modified Grain method)
Subcooled liquid VP: 1.41E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00187 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.301
log Kow used: 4.73 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.01e+004 mg/L (25 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.7575 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.20E-004 atm-m3/mole (8.30E+001 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: 2.385E-007 atm-m3/mole (2.417E-002 Pa-m3/mole)
VP: 4.42E-006 mm Hg (source: MPBPVP)
WS: 6.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.73 (KowWin est)
Log Kaw used: -1.475 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.205
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0659
Biowin2 (Non-Linear Model) : 0.9983
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2266 (weeks )
Biowin4 (Primary Survey Model) : 4.1024 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9420
Biowin6 (MITI Non-Linear Model): 0.9601
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7839
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): 0.00188 Pa (1.41E-005 mm Hg)
Log Koa (Koawin est ): 6.205
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0016
Octanol/air (Koa) model: 3.94E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0545
Mackay model : 0.113
Octanol/air (Koa) model: 3.15E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.2838 E-12 cm3/molecule-sec
Half-Life = 0.585 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.020 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0839 (Junge-Pankow, Mackay avg)
3.15E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 323.7 L/kg (MCI method)
Log Koc: 2.510 (MCI method)
Koc : 1160 L/kg (Kow method)
Log Koc: 3.064 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.224E-001 L/mol-sec
Kb Half-Life at pH 8: 18.992 days
Kb Half-Life at pH 7: 189.925 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.412 (BCF = 25.84 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9695 days (HL = 0.1073 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.661 (BCF = 45.78)
Log BAF Arnot-Gobas method (upper trophic) = 1.661 (BAF = 45.78)
log Kow used: 4.73 (estimated)
Volatilization from Water:
Henry LC: 0.00082 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.788 hours
Half-Life from Model Lake : 165.2 hours (6.883 days)
Removal In Wastewater Treatment:
Total removal: 71.93 percent
Total biodegradation: 0.54 percent
Total sludge adsorption: 62.99 percent
Total to Air: 8.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.86 14 1000
Water 21.6 360 1000
Soil 75.2 720 1000
Sediment 0.299 3.24e+003 0
Persistence Time: 327 hr