SMILES : CCC(C)C(=O)O
CHEM : Oils, chamomile
CAS NUM: 008015-92-7
MOL FOR: C5 H10 O2
MOL WT : 102.13
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 1.49
Log Kow (Exper. database match) = 1.18
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 175.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 3.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.12 (Mean VP of Antoine & Grain methods)
MP (exp database): <-80 deg C
BP (exp database): 177 deg C
VP (exp database): 4.91E-01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.811e+004
log Kow used: 1.18 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4.5e+004 mg/L (20 deg C)
Exper. Ref: RIEMENSCHNEIDER,W (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 53838 mg/L
Wat Sol (Exper. database match) = 45000.00
Exper. Ref: RIEMENSCHNEIDER,W (1986)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.28E-006 atm-m3/mole
Group Method: 1.28E-006 atm-m3/mole
Exper Database: 1.47E-06 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 5.354E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.18 (exp database)
Log Kaw used: -4.221 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.401
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7716
Biowin2 (Non-Linear Model) : 0.9004
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3381 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0860 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5890
Biowin6 (MITI Non-Linear Model): 0.7466
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7239
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): 65.5 Pa (0.491 mm Hg)
Log Koa (Koawin est ): 5.401
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.58E-008
Octanol/air (Koa) model: 6.18E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.66E-006
Mackay model : 3.67E-006
Octanol/air (Koa) model: 4.94E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.7930 E-12 cm3/molecule-sec
Half-Life = 2.820 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 33.839 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 2.66E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 3.661
Log Koc: 0.564
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: 1.18 (expkow database)
Volatilization from Water:
Henry LC: 1.47E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 606.7 hours (25.28 days)
Half-Life from Model Lake : 4487 hours (187 days)
Removal In Wastewater Treatment:
Total removal: 1.99 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 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 5.84 67.7 1000
Water 36.8 208 1000
Soil 57.2 416 1000
Sediment 0.0724 1.87e+003 0
Persistence Time: 268 hr