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CAS Number: 5421-04-5
SMILES : CCCCOC(=O)C(O)c1ccc(C)cc1
CHEM :
MOL FOR: C13 H18 O3
MOL WT : 222.29
------------------------------ 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) = 2.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 325.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 83.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.61E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00348 (Modified Grain method)
MP (exp database): < 25 deg C
BP (exp database): 172 @ 11 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 701
log Kow used: 2.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 889.16 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.70E-006 atm-m3/mole (5.78E-001 Pa-m3/mole)
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: 1.089E-008 atm-m3/mole (1.103E-003 Pa-m3/mole)
VP: 2.61E-005 mm Hg (source: MPBPVP)
WS: 701 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.56 (KowWin est)
Log Kaw used: -3.633 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.193
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1377
Biowin2 (Non-Linear Model) : 0.9994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2316 (weeks )
Biowin4 (Primary Survey Model) : 4.0860 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7690
Biowin6 (MITI Non-Linear Model): 0.8718
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1010
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): 0.00348 Pa (2.61E-005 mm Hg)
Log Koa (Koawin est ): 6.193
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000862
Octanol/air (Koa) model: 3.83E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0302
Mackay model : 0.0645
Octanol/air (Koa) model: 3.06E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.0736 E-12 cm3/molecule-sec
Half-Life = 0.818 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.818 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0474 (Junge-Pankow, Mackay avg)
3.06E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 93.61 L/kg (MCI method)
Log Koc: 1.971 (MCI method)
Koc : 73.13 L/kg (Kow method)
Log Koc: 1.864 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.011E-001 L/mol-sec
Kb Half-Life at pH 8: 19.998 days
Kb Half-Life at pH 7: 199.978 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.103 (BCF = 12.66 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5239 days (HL = 0.02993 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.949 (BCF = 8.894)
Log BAF Arnot-Gobas method (upper trophic) = 0.949 (BAF = 8.894)
log Kow used: 2.56 (estimated)
Volatilization from Water:
Henry LC: 5.7E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 154.7 hours (6.444 days)
Half-Life from Model Lake : 1812 hours (75.51 days)
Removal In Wastewater Treatment:
Total removal: 3.59 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.17 percent
Total to Air: 0.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.7 19.6 1000
Water 27.9 360 1000
Soil 70.3 720 1000
Sediment 0.156 3.24e+003 0
Persistence Time: 442 hr