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CAS Number: 32603-11-5
SMILES : CC1CCC(C1C(=O)O)C(C)C(=O)O
CHEM :
MOL FOR: C10 H16 O4
MOL WT : 200.24
------------------------------ 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) = 1.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 350.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 127.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.22E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00162 (Modified Grain method)
Subcooled liquid VP: 0.000129 mm Hg (25 deg C, Mod-Grain method)
: 0.0172 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3233
log Kow used: 1.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3109.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.31E-011 atm-m3/mole (1.32E-006 Pa-m3/mole)
Group Method: 1.28E-012 atm-m3/mole (1.30E-007 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 9.942E-010 atm-m3/mole (1.007E-004 Pa-m3/mole)
VP: 1.22E-005 mm Hg (source: MPBPVP)
WS: 3.23E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.79 (KowWin est)
Log Kaw used: -9.271 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.061
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7976
Biowin2 (Non-Linear Model) : 0.8102
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4859 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3300 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5057
Biowin6 (MITI Non-Linear Model): 0.2765
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7630
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): 0.0172 Pa (0.000129 mm Hg)
Log Koa (Koawin est ): 11.061
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000174
Octanol/air (Koa) model: 0.0282
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00626
Mackay model : 0.0138
Octanol/air (Koa) model: 0.693
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.5706 E-12 cm3/molecule-sec
Half-Life = 1.012 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.142 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.01 (Junge-Pankow, Mackay avg)
0.693 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 216.7 L/kg (MCI method)
Log Koc: 2.336 (MCI method)
Koc : 13.99 L/kg (Kow method)
Log Koc: 1.146 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2118 days (HL = 0.6141 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.847 (BCF = 7.023)
Log BAF Arnot-Gobas method (upper trophic) = 0.847 (BAF = 7.023)
log Kow used: 1.79 (estimated)
Volatilization from Water:
Henry LC: 1.28E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.473E+008 hours (2.697E+007 days)
Half-Life from Model Lake : 7.061E+009 hours (2.942E+008 days)
Removal In Wastewater Treatment:
Total removal: 2.09 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.00 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.83e-005 24.3 1000
Water 19.3 208 1000
Soil 80.6 416 1000
Sediment 0.158 1.87e+003 0
Persistence Time: 459 hr