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CAS Number: 37622-42-7
SMILES : O=C(OCCCC)c1ccc(O)cc1O
CHEM :
MOL FOR: C11 H14 O4
MOL WT : 210.23
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 340.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 121.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.19E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000293 (Modified Grain method)
Subcooled liquid VP: 2.02E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00269 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 124.9
log Kow used: 3.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 831.08 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Salicylates
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.11E-009 atm-m3/mole (1.12E-004 Pa-m3/mole)
Group Method: 7.39E-013 atm-m3/mole (7.48E-008 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: 4.850E-009 atm-m3/mole (4.915E-004 Pa-m3/mole)
VP: 2.19E-006 mm Hg (source: MPBPVP)
WS: 125 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.60 (KowWin est)
Log Kaw used: -7.343 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.943
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1617
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2859 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1218 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7322
Biowin6 (MITI Non-Linear Model): 0.8246
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5638
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): 0.00269 Pa (2.02E-005 mm Hg)
Log Koa (Koawin est ): 10.943
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00111
Octanol/air (Koa) model: 0.0215
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0387
Mackay model : 0.0818
Octanol/air (Koa) model: 0.633
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 188.9923 E-12 cm3/molecule-sec
Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.679 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0602 (Junge-Pankow, Mackay avg)
0.633 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 684.5 L/kg (MCI method)
Log Koc: 2.835 (MCI method)
Koc : 1529 L/kg (Kow method)
Log Koc: 3.184 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.102E-003 L/mol-sec
Kb Half-Life at pH 8: 4.305 years
Kb Half-Life at pH 7: 43.052 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.040 (BCF = 109.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9536 days (HL = 0.01113 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.819 (BCF = 6.596)
Log BAF Arnot-Gobas method (upper trophic) = 0.819 (BAF = 6.596)
log Kow used: 3.60 (estimated)
Volatilization from Water:
Henry LC: 1.11E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.648E+005 hours (3.187E+004 days)
Half-Life from Model Lake : 8.343E+006 hours (3.476E+005 days)
Removal In Wastewater Treatment:
Total removal: 15.51 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 15.31 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 0.0296 1.36 1000
Water 19.7 208 1000
Soil 79.9 416 1000
Sediment 0.361 1.87e+003 0
Persistence Time: 427 hr