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CAS Number: 38566-94-8
SMILES : CCCCOC(=O)c1ccc(cc1)O(K)
CHEM :
MOL FOR: C11 H13 O3 K1
MOL WT : 232.32
------------------------------ 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) = 0.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 523.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 223.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.25E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 7E-009 (Modified Grain method)
Subcooled liquid VP: 7.01E-009 mm Hg (25 deg C, Mod-Grain method)
: 9.34E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.267e+004
log Kow used: 0.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 143.94 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.079E-016 atm-m3/mole (7.173E-011 Pa-m3/mole)
VP: 5.25E-011 mm Hg (source: MPBPVP)
WS: 2.27E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0535
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2649 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1052 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7238
Biowin6 (MITI Non-Linear Model): 0.8377
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3876
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): 9.35E-007 Pa (7.01E-009 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.21
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.991
Mackay model : 0.996
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.5188 E-12 cm3/molecule-sec
Half-Life = 0.929 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.143 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.994 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 522.3 L/kg (MCI method)
Log Koc: 2.718 (MCI method)
Koc : 12.7 L/kg (Kow method)
Log Koc: 1.104 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.363E-002 L/mol-sec
Kb Half-Life at pH 8: 238.552 days
Kb Half-Life at pH 7: 6.531 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.022 (BCF = 105.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8066 days (HL = 0.1561 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.753 (BCF = 56.67)
Log BAF Arnot-Gobas method (upper trophic) = 1.753 (BAF = 56.67)
log Kow used: 3.57 (expkow database)
Volatilization from Water:
Henry LC: 7.08E-016 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.261E+012 hours (5.252E+010 days)
Half-Life from Model Lake : 1.375E+013 hours (5.73E+011 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.91e-006 22.3 1000
Water 18.6 208 1000
Soil 81.1 416 1000
Sediment 0.28 1.87e+003 0
Persistence Time: 463 hr