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CAS Num: 022874-79-9
SMILES : O=C(OCCCCCCCC)C=CC
CHEM : 2-Butenoic acid, octyl ester
MOL FOR: C12 H22 O2
MOL WT : 198.31
------------------------------ 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) = 4.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 253.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 11.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0231 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.07 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.496
log Kow used: 4.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.8045 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.05E-003 atm-m3/mole (1.07E+002 Pa-m3/mole)
Group Method: 4.88E-004 atm-m3/mole (4.95E+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: 1.097E-003 atm-m3/mole (1.111E+002 Pa-m3/mole)
VP: 0.0231 mm Hg (source: MPBPVP)
WS: 5.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.58 (KowWin est)
Log Kaw used: -1.367 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.947
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9357
Biowin2 (Non-Linear Model) : 0.9978
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1995 (weeks )
Biowin4 (Primary Survey Model) : 4.0597 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8250
Biowin6 (MITI Non-Linear Model): 0.9129
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5659
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): 3.03 Pa (0.0227 mm Hg)
Log Koa (Koawin est ): 5.947
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.91E-007
Octanol/air (Koa) model: 2.17E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.58E-005
Mackay model : 7.93E-005
Octanol/air (Koa) model: 1.74E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.0955 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 32.7555 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 4.265 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 3.918 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
5.75E-005 (Junge-Pankow, Mackay avg)
1.74E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 711 L/kg (MCI method)
Log Koc: 2.852 (MCI method)
Koc : 2471 L/kg (Kow method)
Log Koc: 3.393 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.340E-003 L/mol-sec
Kb Half-Life at pH 8: 6.576 years
Kb Half-Life at pH 7: 65.765 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.313 (BCF = 20.57 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5078 days (HL = 0.3106 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.106 (BCF = 127.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.106 (BAF = 127.8)
log Kow used: 4.58 (estimated)
Volatilization from Water:
Henry LC: 0.000488 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.127 hours
Half-Life from Model Lake : 152.2 hours (6.341 days)
Removal In Wastewater Treatment:
Total removal: 64.44 percent
Total biodegradation: 0.51 percent
Total sludge adsorption: 56.98 percent
Total to Air: 6.95 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.21 7.25 1000
Water 19.1 360 1000
Soil 79.1 720 1000
Sediment 0.504 3.24e+003 0
Persistence Time: 385 hr