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CAS Num: 007779-67-1
SMILES : o1c(CCC(=O)OCCC(C)C)ccc1
CHEM :
MOL FOR: C12 H18 O3
MOL WT : 210.28
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 263.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 37.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0103 (Modified Grain method)
VP (Pa, 25 deg C) : 1.37 (Modified Grain method)
Subcooled liquid VP: 0.0133 mm Hg (25 deg C, Mod-Grain method)
: 1.77 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 20.65
log Kow used: 3.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 44.447 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.82E-005 atm-m3/mole (5.90E+000 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: 1.380E-004 atm-m3/mole (1.398E+001 Pa-m3/mole)
VP: 0.0103 mm Hg (source: MPBPVP)
WS: 20.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.83 (KowWin est)
Log Kaw used: -2.624 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.454
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8763
Biowin2 (Non-Linear Model) : 0.9908
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7998 (weeks )
Biowin4 (Primary Survey Model) : 3.7048 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4977
Biowin6 (MITI Non-Linear Model): 0.5902
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3528
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.77 Pa (0.0133 mm Hg)
Log Koa (Koawin est ): 6.454
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.69E-006
Octanol/air (Koa) model: 6.98E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.11E-005
Mackay model : 0.000135
Octanol/air (Koa) model: 5.59E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 108.1133 E-12 cm3/molecule-sec
Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.187 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
9.82E-005 (Junge-Pankow, Mackay avg)
5.59E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1113 L/kg (MCI method)
Log Koc: 3.047 (MCI method)
Koc : 950.6 L/kg (Kow method)
Log Koc: 2.978 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.825E-002 L/mol-sec
Kb Half-Life at pH 8: 117.539 days
Kb Half-Life at pH 7: 3.218 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.196 (BCF = 156.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0037 days (HL = 0.09914 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.606 (BCF = 40.33)
Log BAF Arnot-Gobas method (upper trophic) = 1.606 (BAF = 40.33)
log Kow used: 3.83 (estimated)
Volatilization from Water:
Henry LC: 5.82E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 16.07 hours
Half-Life from Model Lake : 296.9 hours (12.37 days)
Removal In Wastewater Treatment:
Total removal: 24.98 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 22.40 percent
Total to Air: 2.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.287 2.37 1000
Water 22.3 360 1000
Soil 76.6 720 1000
Sediment 0.864 3.24e+003 0
Persistence Time: 443 hr