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CAS Num: 000142-19-8
SMILES : O=C(OCC=C)CCCCCC
CHEM : Heptanoic acid, 2-propenyl ester
MOL FOR: C10 H18 O2
MOL WT : 170.25
------------------------------ 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) = 3.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 209.25 (Adapted Stein & Brown method)
Melting Pt (deg C): -10.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.227 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 30.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 44.64
log Kow used: 3.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 46.687 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.49E-004 atm-m3/mole (9.62E+001 Pa-m3/mole)
Group Method: 9.09E-004 atm-m3/mole (9.21E+001 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: 1.139E-003 atm-m3/mole (1.154E+002 Pa-m3/mole)
VP: 0.227 mm Hg (source: MPBPVP)
WS: 44.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.67 (KowWin est)
Log Kaw used: -1.411 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.081
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9491
Biowin2 (Non-Linear Model) : 0.9985
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2615 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1001 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8648
Biowin6 (MITI Non-Linear Model): 0.9393
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5460
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): 27.9 Pa (0.209 mm Hg)
Log Koa (Koawin est ): 5.081
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.08E-007
Octanol/air (Koa) model: 2.96E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.89E-006
Mackay model : 8.61E-006
Octanol/air (Koa) model: 2.37E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.7058 E-12 cm3/molecule-sec
Half-Life = 0.317 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.808 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
6.25E-006 (Junge-Pankow, Mackay avg)
2.37E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 214.1 L/kg (MCI method)
Log Koc: 2.331 (MCI method)
Koc : 775.3 L/kg (Kow method)
Log Koc: 2.889 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.798E-001 L/mol-sec
Kb Half-Life at pH 8: 44.625 days
Kb Half-Life at pH 7: 1.222 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.091 (BCF = 123.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8840 days (HL = 0.1306 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.700 (BCF = 50.17)
Log BAF Arnot-Gobas method (upper trophic) = 1.700 (BAF = 50.17)
log Kow used: 3.67 (estimated)
Volatilization from Water:
Henry LC: 0.000909 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.172 hours
Half-Life from Model Lake : 133.1 hours (5.546 days)
Removal In Wastewater Treatment:
Total removal: 38.67 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 15.25 percent
Total to Air: 23.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.07 5.72 1000
Water 27.3 208 1000
Soil 70.4 416 1000
Sediment 0.222 1.87e+003 0
Persistence Time: 197 hr