This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 072894-11-2
SMILES : O=C(OCC=CC)COCCC(C)C
CHEM : Acetic acid, (3-methylbutoxy)-, 2-butenyl ester
MOL FOR: C11 H20 O3
MOL WT : 200.28
------------------------------ 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) = 2.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 243.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 6.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0391 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.21 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 192.9
log Kow used: 2.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1075.4 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 : 9.29E-005 atm-m3/mole (9.41E+000 Pa-m3/mole)
Group Method: 2.13E-005 atm-m3/mole (2.16E+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: 5.342E-005 atm-m3/mole (5.412E+000 Pa-m3/mole)
VP: 0.0391 mm Hg (source: MPBPVP)
WS: 193 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.76 (KowWin est)
Log Kaw used: -2.420 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.180
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5874
Biowin2 (Non-Linear Model) : 0.9345
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1865 (weeks )
Biowin4 (Primary Survey Model) : 4.0471 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6221
Biowin6 (MITI Non-Linear Model): 0.6935
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0147
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): 5.03 Pa (0.0377 mm Hg)
Log Koa (Koawin est ): 5.180
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.97E-007
Octanol/air (Koa) model: 3.72E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.16E-005
Mackay model : 4.77E-005
Octanol/air (Koa) model: 2.97E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 73.5460 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 81.1460 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.745 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.582 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):
3.46E-005 (Junge-Pankow, Mackay avg)
2.97E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 80.38 L/kg (MCI method)
Log Koc: 1.905 (MCI method)
Koc : 197.5 L/kg (Kow method)
Log Koc: 2.296 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.653E+000 L/mol-sec
Kb Half-Life at pH 8: 2.196 days
Kb Half-Life at pH 7: 21.957 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.486 (BCF = 30.62 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1145 days (HL = 0.07683 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.303 (BCF = 20.07)
Log BAF Arnot-Gobas method (upper trophic) = 1.303 (BAF = 20.07)
log Kow used: 2.76 (estimated)
Volatilization from Water:
Henry LC: 9.29E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 10.36 hours
Half-Life from Model Lake : 231.7 hours (9.655 days)
Removal In Wastewater Treatment:
Total removal: 8.45 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.87 percent
Total to Air: 4.47 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.231 1.32 1000
Water 27.5 360 1000
Soil 72.1 720 1000
Sediment 0.14 3.24e+003 0
Persistence Time: 365 hr