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CAS Number: 19248-94-3
SMILES : O=C(OCC(=CC)C)C
CHEM : 2-Buten-1-ol, 2-methyl-, acetate, (E)-
MOL FOR: C7 H12 O2
MOL WT : 128.17
------------------------------ 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) = 2.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 149.15 (Adapted Stein & Brown method)
Melting Pt (deg C): -53.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.17 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 556 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1289
log Kow used: 2.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5043.4 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 : 5.65E-004 atm-m3/mole (5.73E+001 Pa-m3/mole)
Group Method: 2.34E-004 atm-m3/mole (2.37E+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: 5.456E-004 atm-m3/mole (5.528E+001 Pa-m3/mole)
VP: 4.17 mm Hg (source: MPBPVP)
WS: 1.29E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.18 (KowWin est)
Log Kaw used: -1.636 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.816
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8607
Biowin2 (Non-Linear Model) : 0.9949
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0561 (weeks )
Biowin4 (Primary Survey Model) : 3.8918 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7314
Biowin6 (MITI Non-Linear Model): 0.8567
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7217
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): 509 Pa (3.82 mm Hg)
Log Koa (Koawin est ): 3.816
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.89E-009
Octanol/air (Koa) model: 1.61E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.13E-007
Mackay model : 4.71E-007
Octanol/air (Koa) model: 1.29E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 88.7086 E-12 cm3/molecule-sec
Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.447 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.42E-007 (Junge-Pankow, Mackay avg)
1.29E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 29.75 L/kg (MCI method)
Log Koc: 1.473 (MCI method)
Koc : 116.2 L/kg (Kow method)
Log Koc: 2.065 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.467E-001 L/mol-sec
Kb Half-Life at pH 8: 23.141 days
Kb Half-Life at pH 7: 231.410 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.105 (BCF = 12.72 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0983 days (HL = 0.07974 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.997 (BCF = 9.926)
Log BAF Arnot-Gobas method (upper trophic) = 0.997 (BAF = 9.926)
log Kow used: 2.18 (estimated)
Volatilization from Water:
Henry LC: 0.000234 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.988 hours
Half-Life from Model Lake : 138.4 hours (5.768 days)
Removal In Wastewater Treatment:
Total removal: 12.22 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.17 percent
Total to Air: 9.96 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.184 0.524 1000
Water 37 360 1000
Soil 62.7 720 1000
Sediment 0.113 3.24e+003 0
Persistence Time: 242 hr