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CAS Number: 57006-69-6
SMILES : CC=CC=CCOC(=O)C
CHEM :
MOL FOR: C8 H12 O2
MOL WT : 140.18
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 2.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 182.96 (Adapted Stein & Brown method)
Melting Pt (deg C): -33.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.836 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 111 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 747.7
log Kow used: 2.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2156.2 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.56E-004 atm-m3/mole (4.62E+001 Pa-m3/mole)
Group Method: 6.89E-005 atm-m3/mole (6.99E+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: 2.062E-004 atm-m3/mole (2.090E+001 Pa-m3/mole)
VP: 0.836 mm Hg (source: MPBPVP)
WS: 748 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.40 (KowWin est)
Log Kaw used: -1.729 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.129
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9634
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3279 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1435 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7138
Biowin6 (MITI Non-Linear Model): 0.8187
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2630
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): 101 Pa (0.76 mm Hg)
Log Koa (Koawin est ): 4.129
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.96E-008
Octanol/air (Koa) model: 3.3E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.07E-006
Mackay model : 2.37E-006
Octanol/air (Koa) model: 2.64E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 143.6726 E-12 cm3/molecule-sec
Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.893 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 32.000000 E-17 cm3/molecule-sec
Half-Life = 0.036 Days (at 7E11 mol/cm3)
Half-Life = 51.570 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.72E-006 (Junge-Pankow, Mackay avg)
2.64E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 61.58 L/kg (MCI method)
Log Koc: 1.789 (MCI method)
Koc : 153.8 L/kg (Kow method)
Log Koc: 2.187 (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 v3.01):
Log BCF from regression-based method = 1.250 (BCF = 17.77 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9760 days (HL = 0.1057 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.191 (BCF = 15.53)
Log BAF Arnot-Gobas method (upper trophic) = 1.191 (BAF = 15.53)
log Kow used: 2.40 (estimated)
Volatilization from Water:
Henry LC: 6.89E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 11.27 hours
Half-Life from Model Lake : 222.2 hours (9.259 days)
Removal In Wastewater Treatment:
Total removal: 6.24 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.67 percent
Total to Air: 3.47 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.139 0.58 1000
Water 30.3 208 1000
Soil 69.4 416 1000
Sediment 0.117 1.87e+003 0
Persistence Time: 241 hr