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CAS Number: 13912-80-6
SMILES : n1cc(C(=O)OCCOCCCC)ccc1
CHEM :
MOL FOR: C12 H17 N1 O3
MOL WT : 223.27
------------------------------ 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) = 1.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 307.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 82.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000372 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0496 (Modified Grain method)
Subcooled liquid VP: 0.00131 mm Hg (25 deg C, Mod-Grain method)
: 0.174 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 889.7
log Kow used: 1.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 40643 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.65E-009 atm-m3/mole (1.67E-004 Pa-m3/mole)
Group Method: 1.17E-010 atm-m3/mole (1.19E-005 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: 1.228E-007 atm-m3/mole (1.245E-002 Pa-m3/mole)
VP: 0.000372 mm Hg (source: MPBPVP)
WS: 890 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.84 (KowWin est)
Log Kaw used: -7.171 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.011
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4219
Biowin2 (Non-Linear Model) : 0.6668
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9215 (weeks )
Biowin4 (Primary Survey Model) : 3.9952 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6400
Biowin6 (MITI Non-Linear Model): 0.6472
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7427
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): 0.175 Pa (0.00131 mm Hg)
Log Koa (Koawin est ): 9.011
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.72E-005
Octanol/air (Koa) model: 0.000252
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00062
Mackay model : 0.00137
Octanol/air (Koa) model: 0.0197
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.3103 E-12 cm3/molecule-sec
Half-Life = 0.502 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.023 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000996 (Junge-Pankow, Mackay avg)
0.0197 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 162.8 L/kg (MCI method)
Log Koc: 2.212 (MCI method)
Koc : 91.84 L/kg (Kow method)
Log Koc: 1.963 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.224E-002 L/mol-sec
Kb Half-Life at pH 8: 97.540 days
Kb Half-Life at pH 7: 2.670 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.880 (BCF = 7.588 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7648 days (HL = 0.01719 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.481 (BCF = 3.027)
Log BAF Arnot-Gobas method (upper trophic) = 0.481 (BAF = 3.027)
log Kow used: 1.84 (estimated)
Volatilization from Water:
Henry LC: 1.17E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.477E+006 hours (3.116E+005 days)
Half-Life from Model Lake : 8.157E+007 hours (3.399E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.12 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.03 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 0.0021 12 1000
Water 18.2 360 1000
Soil 81.7 720 1000
Sediment 0.149 3.24e+003 0
Persistence Time: 758 hr