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CAS Num: 007785-63-9
SMILES : O=C(OCCCCC)C(=CC)C
CHEM : 2-Butenoic acid, 2-methyl-, pentyl ester, (Z)-
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) = 3.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 211.38 (Adapted Stein & Brown method)
Melting Pt (deg C): -18.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.203 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 27.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 46.65
log Kow used: 3.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 164.05 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Methacrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.05E-004 atm-m3/mole (7.15E+001 Pa-m3/mole)
Group Method: 1.09E-003 atm-m3/mole (1.11E+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: 9.748E-004 atm-m3/mole (9.877E+001 Pa-m3/mole)
VP: 0.203 mm Hg (source: MPBPVP)
WS: 46.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.65 (KowWin est)
Log Kaw used: -1.540 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.190
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) : 0.7545
Biowin6 (MITI Non-Linear Model): 0.8655
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4819
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): 25.1 Pa (0.188 mm Hg)
Log Koa (Koawin est ): 5.190
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.2E-007
Octanol/air (Koa) model: 3.8E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.32E-006
Mackay model : 9.57E-006
Octanol/air (Koa) model: 3.04E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.6673 E-12 cm3/molecule-sec
Half-Life = 0.292 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.500 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
6.95E-006 (Junge-Pankow, Mackay avg)
3.04E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 192.3 L/kg (MCI method)
Log Koc: 2.284 (MCI method)
Koc : 755.8 L/kg (Kow method)
Log Koc: 2.878 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.658E-003 L/mol-sec
Kb Half-Life at pH 8: 13.243 years
Kb Half-Life at pH 7: 132.432 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.077 (BCF = 119.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6467 days (HL = 0.2256 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.901 (BCF = 79.54)
Log BAF Arnot-Gobas method (upper trophic) = 1.901 (BAF = 79.54)
log Kow used: 3.65 (estimated)
Volatilization from Water:
Henry LC: 0.00109 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.032 hours
Half-Life from Model Lake : 131.6 hours (5.482 days)
Removal In Wastewater Treatment:
Total removal: 41.07 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 14.47 percent
Total to Air: 26.43 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.04 2.43 1000
Water 29.2 208 1000
Soil 69.5 416 1000
Sediment 0.221 1.87e+003 0
Persistence Time: 182 hr