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CAS Number: 74902-74-2
SMILES : CC(=CCC(C(=C)C)OC(=O)C)C
CHEM :
MOL FOR: C11 H18 O2
MOL WT : 182.26
------------------------------ 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) = 3.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 212.34 (Adapted Stein & Brown method)
Melting Pt (deg C): -28.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.194 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 25.8 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 21.03
log Kow used: 3.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 145.33 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.54E-003 atm-m3/mole (1.57E+002 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: 2.212E-003 atm-m3/mole (2.242E+002 Pa-m3/mole)
VP: 0.194 mm Hg (source: MPBPVP)
WS: 21 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.99 (KowWin est)
Log Kaw used: -1.201 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.191
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8350
Biowin2 (Non-Linear Model) : 0.9890
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9366 (weeks )
Biowin4 (Primary Survey Model) : 3.8137 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5326
Biowin6 (MITI Non-Linear Model): 0.5506
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3292
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): 23.9 Pa (0.179 mm Hg)
Log Koa (Koawin est ): 5.191
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.26E-007
Octanol/air (Koa) model: 3.81E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.54E-006
Mackay model : 1.01E-005
Octanol/air (Koa) model: 3.05E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 143.7169 E-12 cm3/molecule-sec
Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.893 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.336 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
7.3E-006 (Junge-Pankow, Mackay avg)
3.05E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 248 L/kg (MCI method)
Log Koc: 2.394 (MCI method)
Koc : 1165 L/kg (Kow method)
Log Koc: 3.066 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.082E-002 L/mol-sec
Kb Half-Life at pH 8: 88.325 days
Kb Half-Life at pH 7: 2.418 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.299 (BCF = 199.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4290 days (HL = 0.3724 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.137 (BCF = 137.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.137 (BAF = 137.1)
log Kow used: 3.99 (estimated)
Volatilization from Water:
Henry LC: 0.00154 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.891 hours
Half-Life from Model Lake : 133.8 hours (5.576 days)
Removal In Wastewater Treatment:
Total removal: 53.50 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 24.99 percent
Total to Air: 28.28 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.183 0.462 1000
Water 28.6 360 1000
Soil 70.9 720 1000
Sediment 0.321 3.24e+003 0
Persistence Time: 234 hr