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CAS Number: 188570-78-7
SMILES : CCC=CCCOC(=O)C1CC1
CHEM : [(Z)-hex-3-enyl] cyclopropanecarboxylate
MOL FOR: C10 H16 O2
MOL WT : 168.24
------------------------------ 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) = 3.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 219.88 (Adapted Stein & Brown method)
Melting Pt (deg C): -0.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.132 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 17.6 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 76.75
log Kow used: 3.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 158.19 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.94E-004 atm-m3/mole (5.01E+001 Pa-m3/mole)
Group Method: 5.87E-005 atm-m3/mole (5.95E+000 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: 3.807E-004 atm-m3/mole (3.858E+001 Pa-m3/mole)
VP: 0.132 mm Hg (source: MPBPVP)
WS: 76.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.41 (KowWin est)
Log Kaw used: -1.695 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.105
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9501
Biowin2 (Non-Linear Model) : 0.9986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2659 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1030 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7683
Biowin6 (MITI Non-Linear Model): 0.8610
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3410
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): 16.4 Pa (0.123 mm Hg)
Log Koa (Koawin est ): 5.105
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.83E-007
Octanol/air (Koa) model: 3.13E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.61E-006
Mackay model : 1.46E-005
Octanol/air (Koa) model: 2.5E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.5629 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 68.1629 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.119 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.883 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.06E-005 (Junge-Pankow, Mackay avg)
2.5E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 223.1 L/kg (MCI method)
Log Koc: 2.349 (MCI method)
Koc : 556.8 L/kg (Kow method)
Log Koc: 2.746 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.352E-003 L/mol-sec
Kb Half-Life at pH 8: 2.349 years
Kb Half-Life at pH 7: 23.485 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.658 (BCF = 4.547 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9264 days (HL = 0.1185 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.626 (BCF = 42.26)
Log BAF Arnot-Gobas method (upper trophic) = 1.626 (BAF = 42.26)
log Kow used: 3.41 (estimated)
Volatilization from Water:
Henry LC: 5.87E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 14.26 hours
Half-Life from Model Lake : 264.3 hours (11.01 days)
Removal In Wastewater Treatment:
Total removal: 13.70 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 10.81 percent
Total to Air: 2.72 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.288 1.41 1000
Water 27.1 208 1000
Soil 72.4 416 1000
Sediment 0.226 1.87e+003 0
Persistence Time: 262 hr