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CAS Number: 62030-44-8
SMILES : O=C(OC(C)C)CCC=C
CHEM : isopropyl pent-4-enoate
MOL FOR: C8 H14 O2
MOL WT : 142.20
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 155.46 (Adapted Stein & Brown method)
Melting Pt (deg C): -45.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.11 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 414 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 475.7
log Kow used: 2.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 774.96 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.39E-004 atm-m3/mole (5.46E+001 Pa-m3/mole)
Group Method: 3.30E-004 atm-m3/mole (3.34E+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: 1.223E-003 atm-m3/mole (1.239E+002 Pa-m3/mole)
VP: 3.11 mm Hg (source: MPBPVP)
WS: 476 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.62 (KowWin est)
Log Kaw used: -1.657 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.277
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8540
Biowin2 (Non-Linear Model) : 0.9938
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0251 (weeks )
Biowin4 (Primary Survey Model) : 3.8715 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7004
Biowin6 (MITI Non-Linear Model): 0.8520
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5144
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): 379 Pa (2.84 mm Hg)
Log Koa (Koawin est ): 4.277
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.92E-009
Octanol/air (Koa) model: 4.65E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.86E-007
Mackay model : 6.34E-007
Octanol/air (Koa) model: 3.72E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.2435 E-12 cm3/molecule-sec
Half-Life = 0.342 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.108 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):
4.6E-007 (Junge-Pankow, Mackay avg)
3.72E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 54.22 L/kg (MCI method)
Log Koc: 1.734 (MCI method)
Koc : 203.6 L/kg (Kow method)
Log Koc: 2.309 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.653E-002 L/mol-sec
Kb Half-Life at pH 8: 219.625 days
Kb Half-Life at pH 7: 6.013 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.395 (BCF = 24.82 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2135 days (HL = 0.06116 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.182 (BCF = 15.2)
Log BAF Arnot-Gobas method (upper trophic) = 1.182 (BAF = 15.2)
log Kow used: 2.62 (estimated)
Volatilization from Water:
Henry LC: 0.00033 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.333 hours
Half-Life from Model Lake : 136.3 hours (5.681 days)
Removal In Wastewater Treatment:
Total removal: 16.12 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 3.09 percent
Total to Air: 12.94 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.87 6.05 1000
Water 32.3 360 1000
Soil 65.6 720 1000
Sediment 0.131 3.24e+003 0
Persistence Time: 255 hr