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CAS Num: 000700-82-3
SMILES : C12=C(CCC(=O)O1)CCCC2
CHEM :
MOL FOR: C9 H12 O2
MOL WT : 152.19
------------------------------ 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) = 2.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 280.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 36.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0044 (Modified Grain method)
VP (Pa, 25 deg C) : 0.586 (Modified Grain method)
Subcooled liquid VP: 0.0056 mm Hg (25 deg C, Mod-Grain method)
: 0.747 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 652.5
log Kow used: 2.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 247.38 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 1.350E-006 atm-m3/mole (1.368E-001 Pa-m3/mole)
VP: 0.0044 mm Hg (source: MPBPVP)
WS: 653 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8493
Biowin2 (Non-Linear Model) : 0.9928
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0031 (weeks )
Biowin4 (Primary Survey Model) : 3.8571 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7215
Biowin6 (MITI Non-Linear Model): 0.8805
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2879
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): 0.747 Pa (0.0056 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.02E-006
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000145
Mackay model : 0.000321
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.4214 E-12 cm3/molecule-sec
Half-Life = 1.441 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.295 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000233 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 125.1 L/kg (MCI method)
Log Koc: 2.097 (MCI method)
Koc : 155.8 L/kg (Kow method)
Log Koc: 2.193 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.255 (BCF = 18 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7228 days (HL = 0.1893 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.290 (BCF = 19.48)
Log BAF Arnot-Gobas method (upper trophic) = 1.290 (BAF = 19.48)
log Kow used: 2.41 (estimated)
Volatilization from Water:
Henry LC: 1.35E-006 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 536.1 hours (22.34 days)
Half-Life from Model Lake : 5952 hours (248 days)
Removal In Wastewater Treatment:
Total removal: 2.94 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.76 percent
Total to Air: 0.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.23 34.6 1000
Water 26.5 360 1000
Soil 71.1 720 1000
Sediment 0.18 3.24e+003 0
Persistence Time: 470 hr