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CAS Number: 2156-96-9
SMILES : O=C(OCCCCCCCCCC)C=C
CHEM : 2-Propenoic acid, decyl ester
MOL FOR: C13 H24 O2
MOL WT : 212.34
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 5.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 263.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0131 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.74 (Mean VP of Antoine & Grain methods)
BP (exp database): 120 @ 5.18 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.517
log Kow used: 5.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.4258 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.18E-003 atm-m3/mole (1.20E+002 Pa-m3/mole)
Group Method: 9.96E-004 atm-m3/mole (1.01E+002 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: 2.413E-003 atm-m3/mole (2.445E+002 Pa-m3/mole)
VP: 0.0131 mm Hg (source: MPBPVP)
WS: 1.52 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.15 (KowWin est)
Log Kaw used: -1.317 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.467
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9291
Biowin2 (Non-Linear Model) : 0.9973
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1685 (weeks )
Biowin4 (Primary Survey Model) : 4.0394 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8879
Biowin6 (MITI Non-Linear Model): 0.9433
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6240
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): 1.76 Pa (0.0132 mm Hg)
Log Koa (Koawin est ): 6.467
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.7E-006
Octanol/air (Koa) model: 7.19E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.16E-005
Mackay model : 0.000136
Octanol/air (Koa) model: 5.76E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.2506 E-12 cm3/molecule-sec
Half-Life = 0.481 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.768 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
9.9E-005 (Junge-Pankow, Mackay avg)
5.76E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1296 L/kg (MCI method)
Log Koc: 3.113 (MCI method)
Koc : 5107 L/kg (Kow method)
Log Koc: 3.708 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.224E-003 L/mol-sec
Kb Half-Life at pH 8: 2.381 years
Kb Half-Life at pH 7: 23.812 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.689 (BCF = 48.88 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4665 days (HL = 0.3416 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.148 (BCF = 140.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.149 (BAF = 140.8)
log Kow used: 5.15 (estimated)
Volatilization from Water:
Henry LC: 0.000996 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.344 hours
Half-Life from Model Lake : 147.8 hours (6.156 days)
Removal In Wastewater Treatment:
Total removal: 83.66 percent
Total biodegradation: 0.65 percent
Total sludge adsorption: 78.24 percent
Total to Air: 4.77 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.79 10.7 1000
Water 17.9 360 1000
Soil 79.5 720 1000
Sediment 0.79 3.24e+003 0
Persistence Time: 381 hr