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CAS Number: 9176-12-1
SMILES : CCCC1CC(=C(O1)C)C(=O)OCC
CHEM :
MOL FOR: C11 H18 O3
MOL WT : 198.26
------------------------------ 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) = 2.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 257.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 41.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0126 (Modified Grain method)
VP (Pa, 25 deg C) : 1.68 (Modified Grain method)
Subcooled liquid VP: 0.0178 mm Hg (25 deg C, Mod-Grain method)
: 2.37 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 197.5
log Kow used: 2.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1711.5 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.89E-005 atm-m3/mole (2.93E+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: 1.664E-005 atm-m3/mole (1.686E+000 Pa-m3/mole)
VP: 0.0126 mm Hg (source: MPBPVP)
WS: 198 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.76 (KowWin est)
Log Kaw used: -2.928 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.688
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4800
Biowin2 (Non-Linear Model) : 0.6992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8926 (weeks )
Biowin4 (Primary Survey Model) : 3.7809 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6492
Biowin6 (MITI Non-Linear Model): 0.6445
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5094
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): 2.37 Pa (0.0178 mm Hg)
Log Koa (Koawin est ): 5.688
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.26E-006
Octanol/air (Koa) model: 1.2E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.57E-005
Mackay model : 0.000101
Octanol/air (Koa) model: 9.57E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 66.7704 E-12 cm3/molecule-sec
Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.922 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 36.968746 E-17 cm3/molecule-sec
Half-Life = 0.031 Days (at 7E11 mol/cm3)
Half-Life = 44.639 Min
Fraction sorbed to airborne particulates (phi):
7.34E-005 (Junge-Pankow, Mackay avg)
9.57E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 82.45 L/kg (MCI method)
Log Koc: 1.916 (MCI method)
Koc : 197.5 L/kg (Kow method)
Log Koc: 2.296 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec
Kb Half-Life at pH 8: 11.238 years
Kb Half-Life at pH 7: 112.381 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.486 (BCF = 30.62 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0652 days (HL = 0.08605 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.334 (BCF = 21.59)
Log BAF Arnot-Gobas method (upper trophic) = 1.334 (BAF = 21.59)
log Kow used: 2.76 (estimated)
Volatilization from Water:
Henry LC: 2.89E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 29.96 hours (1.248 days)
Half-Life from Model Lake : 444.9 hours (18.54 days)
Removal In Wastewater Treatment:
Total removal: 5.58 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.95 percent
Total to Air: 1.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0844 0.623 1000
Water 28.2 360 1000
Soil 71.6 720 1000
Sediment 0.146 3.24e+003 0
Persistence Time: 406 hr