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CAS Number:
SMILES : CCC=CC=CC(=O)OCC
CHEM :
MOL FOR: C9 H14 O2
MOL WT : 154.21
------------------------------ 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) = 2.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 203.18 (Adapted Stein & Brown method)
Melting Pt (deg C): -22.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.308 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 41 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 247.5
log Kow used: 2.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 688.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.22E-004 atm-m3/mole (3.27E+001 Pa-m3/mole)
Group Method: 4.55E-005 atm-m3/mole (4.62E+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: 2.525E-004 atm-m3/mole (2.559E+001 Pa-m3/mole)
VP: 0.308 mm Hg (source: MPBPVP)
WS: 248 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.89 (KowWin est)
Log Kaw used: -1.881 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.771
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9567
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2969 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1233 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7215
Biowin6 (MITI Non-Linear Model): 0.8223
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2890
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): 37.6 Pa (0.282 mm Hg)
Log Koa (Koawin est ): 4.771
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.98E-008
Octanol/air (Koa) model: 1.45E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.88E-006
Mackay model : 6.38E-006
Octanol/air (Koa) model: 1.16E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 52.4630 E-12 cm3/molecule-sec
Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.447 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec
Half-Life = 0.218 Days (at 7E11 mol/cm3)
Half-Life = 5.224 Hrs
Fraction sorbed to airborne particulates (phi):
4.63E-006 (Junge-Pankow, Mackay avg)
1.16E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 117.5 L/kg (MCI method)
Log Koc: 2.070 (MCI method)
Koc : 287.1 L/kg (Kow method)
Log Koc: 2.458 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.835E-003 L/mol-sec
Kb Half-Life at pH 8: 2.486 years
Kb Half-Life at pH 7: 24.859 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.574 (BCF = 37.46 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8368 days (HL = 0.1456 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.532 (BCF = 34)
Log BAF Arnot-Gobas method (upper trophic) = 1.532 (BAF = 34)
log Kow used: 2.89 (estimated)
Volatilization from Water:
Henry LC: 4.55E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 17.25 hours
Half-Life from Model Lake : 292.3 hours (12.18 days)
Removal In Wastewater Treatment:
Total removal: 7.10 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.67 percent
Total to Air: 2.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.511 2.53 1000
Water 28.5 208 1000
Soil 70.8 416 1000
Sediment 0.158 1.87e+003 0
Persistence Time: 259 hr