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CAS Number: 30649-97-9
SMILES : CC1(C2CC=C(C1C2)C(=O)OC)C
CHEM :
MOL FOR: C11 H16 O2
MOL WT : 180.25
------------------------------ 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) = 3.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 223.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0886 (Modified Grain method)
VP (Pa, 25 deg C) : 11.8 (Modified Grain method)
Subcooled liquid VP: 0.103 mm Hg (25 deg C, Mod-Grain method)
: 13.8 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 80.54
log Kow used: 3.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 123.53 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.82E-004 atm-m3/mole (1.84E+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: 2.609E-004 atm-m3/mole (2.644E+001 Pa-m3/mole)
VP: 0.0886 mm Hg (source: MPBPVP)
WS: 80.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.32 (KowWin est)
Log Kaw used: -2.128 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.448
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6520
Biowin2 (Non-Linear Model) : 0.9430
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7289 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6632 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6590
Biowin6 (MITI Non-Linear Model): 0.6150
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2003
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): 13.7 Pa (0.103 mm Hg)
Log Koa (Koawin est ): 5.448
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.18E-007
Octanol/air (Koa) model: 6.89E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.89E-006
Mackay model : 1.75E-005
Octanol/air (Koa) model: 5.51E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.3443 E-12 cm3/molecule-sec
Half-Life = 0.311 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.737 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
1.27E-005 (Junge-Pankow, Mackay avg)
5.51E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 293.1 L/kg (MCI method)
Log Koc: 2.467 (MCI method)
Koc : 496.5 L/kg (Kow method)
Log Koc: 2.696 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec
Kb Half-Life at pH 8: 10.614 years
Kb Half-Life at pH 7: 106.143 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.856 (BCF = 71.83 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3389 days (HL = 0.4582 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.009 (BCF = 102.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.009 (BAF = 102.2)
log Kow used: 3.32 (estimated)
Volatilization from Water:
Henry LC: 0.000182 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.689 hours
Half-Life from Model Lake : 174.6 hours (7.277 days)
Removal In Wastewater Treatment:
Total removal: 16.63 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.01 percent
Total to Air: 7.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.243 2.48 1000
Water 16.4 900 1000
Soil 83 1.8e+003 1000
Sediment 0.272 8.1e+003 0
Persistence Time: 762 hr