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CAS Number: 610271-60-8
SMILES : CCCC(=CCOC(=O)c1ccccc1O)C
CHEM :
MOL FOR: C14 H18 O3
MOL WT : 234.30
------------------------------ 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) = 5.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 340.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 102.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.09E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00145 (Modified Grain method)
Subcooled liquid VP: 6.13E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00817 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.728
log Kow used: 5.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14.27 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.58E-005 atm-m3/mole (2.62E+000 Pa-m3/mole)
Group Method: 1.07E-008 atm-m3/mole (1.08E-003 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: 1.232E-006 atm-m3/mole (1.248E-001 Pa-m3/mole)
VP: 1.09E-005 mm Hg (source: MPBPVP)
WS: 2.73 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.39 (KowWin est)
Log Kaw used: -2.977 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.367
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9260
Biowin2 (Non-Linear Model) : 0.9907
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8780 (weeks )
Biowin4 (Primary Survey Model) : 3.7784 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6112
Biowin6 (MITI Non-Linear Model): 0.6301
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5522
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): 0.00817 Pa (6.13E-005 mm Hg)
Log Koa (Koawin est ): 8.367
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000367
Octanol/air (Koa) model: 5.71E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0131
Mackay model : 0.0285
Octanol/air (Koa) model: 0.00455
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 101.9089 E-12 cm3/molecule-sec
Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.259 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):
0.0208 (Junge-Pankow, Mackay avg)
0.00455 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2840 L/kg (MCI method)
Log Koc: 3.453 (MCI method)
Koc : 1.018E+004 L/kg (Kow method)
Log Koc: 4.008 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.083E-001 L/mol-sec
Kb Half-Life at pH 8: 74.060 days
Kb Half-Life at pH 7: 2.028 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.224 (BCF = 1676 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4147 days (HL = 0.3848 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.192 (BCF = 155.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.193 (BAF = 155.8)
log Kow used: 5.39 (estimated)
Volatilization from Water:
Henry LC: 2.58E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 36.3 hours (1.512 days)
Half-Life from Model Lake : 524.3 hours (21.85 days)
Removal In Wastewater Treatment:
Total removal: 86.76 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 85.91 percent
Total to Air: 0.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0571 0.51 1000
Water 22.9 360 1000
Soil 75 720 1000
Sediment 2.05 3.24e+003 0
Persistence Time: 459 hr