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CAS Number: 142-90-5
SMILES : O=C(OCCCCCCCCCCCC)C(=C)C
CHEM : 2-Propenoic acid, 2-methyl-, dodecyl ester
MOL FOR: C16 H30 O2
MOL WT : 254.42
------------------------------ 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) = 6.68
Log Kow (Exper. database match) = 6.57
Exper. Ref: BIOBYTE STARLIST (2009)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 306.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 33.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00142 (Modified Grain method)
VP (Pa, 25 deg C) : 0.189 (Modified Grain method)
MP (exp database): -7 deg C
BP (exp database): 142 @ 4 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.05478
log Kow used: 6.57 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.068751 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Methacrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.27E-003 atm-m3/mole (3.31E+002 Pa-m3/mole)
Group Method: 1.25E-002 atm-m3/mole (1.27E+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: 8.678E-003 atm-m3/mole (8.793E+002 Pa-m3/mole)
VP: 0.00142 mm Hg (source: MPBPVP)
WS: 0.0548 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.57 (exp database)
Log Kaw used: -0.874 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.444
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9090
Biowin2 (Non-Linear Model) : 0.9951
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0755 (weeks )
Biowin4 (Primary Survey Model) : 3.9787 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8558
Biowin6 (MITI Non-Linear Model): 0.9204
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6699
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): 0.189 Pa (0.00142 mm Hg)
Log Koa (Koawin est ): 7.444
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.58E-005
Octanol/air (Koa) model: 6.82E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000572
Mackay model : 0.00127
Octanol/air (Koa) model: 0.000546
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.9977 E-12 cm3/molecule-sec
Half-Life = 0.315 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.775 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.000919 (Junge-Pankow, Mackay avg)
0.000546 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6732 L/kg (MCI method)
Log Koc: 3.828 (MCI method)
Koc : 3.116E+004 L/kg (Kow method)
Log Koc: 4.494 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.215E-003 L/mol-sec
Kb Half-Life at pH 8: 18.080 years
Kb Half-Life at pH 7: 180.797 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.628 (BCF = 424.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0573 days (HL = 1.141 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.429 (BCF = 268.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.520 (BAF = 331.4)
log Kow used: 6.57 (expkow database)
Volatilization from Water:
Henry LC: 0.0125 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.702 hours
Half-Life from Model Lake : 152.3 hours (6.347 days)
Removal In Wastewater Treatment:
Total removal: 93.90 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 90.80 percent
Total to Air: 2.37 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.23 5.75 1000
Water 19.4 360 1000
Soil 76 720 1000
Sediment 3.35 3.24e+003 0
Persistence Time: 343 hr