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CAS Number: 77341-67-4
SMILES : CC1CCC(C(C1)OC(=O)CCC(=O)O)C(C)C
CHEM :
MOL FOR: C14 H24 O4
MOL WT : 256.35
------------------------------ 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) = 4.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 353.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 115.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.41E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00188 (Modified Grain method)
Subcooled liquid VP: 0.000111 mm Hg (25 deg C, Mod-Grain method)
: 0.0147 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 16.03
log Kow used: 4.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 186.26 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.77E-009 atm-m3/mole (9.90E-004 Pa-m3/mole)
Group Method: 1.14E-009 atm-m3/mole (1.16E-004 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: 2.967E-007 atm-m3/mole (3.006E-002 Pa-m3/mole)
VP: 1.41E-005 mm Hg (source: MPBPVP)
WS: 16 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.13 (KowWin est)
Log Kaw used: -6.399 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.529
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8724
Biowin2 (Non-Linear Model) : 0.9836
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1375 (weeks )
Biowin4 (Primary Survey Model) : 4.0924 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6203
Biowin6 (MITI Non-Linear Model): 0.4613
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6004
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): 0.0148 Pa (0.000111 mm Hg)
Log Koa (Koawin est ): 10.529
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000203
Octanol/air (Koa) model: 0.0083
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00727
Mackay model : 0.016
Octanol/air (Koa) model: 0.399
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.1061 E-12 cm3/molecule-sec
Half-Life = 0.532 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.384 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0116 (Junge-Pankow, Mackay avg)
0.399 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 113.6 L/kg (MCI method)
Log Koc: 2.055 (MCI method)
Koc : 236.9 L/kg (Kow method)
Log Koc: 2.375 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.201E-002 L/mol-sec
Kb Half-Life at pH 8: 0.998 years
Kb Half-Life at pH 7: 9.977 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -0.3857 days (HL = 0.4114 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.192 (BCF = 155.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.192 (BAF = 155.7)
log Kow used: 4.13 (estimated)
Volatilization from Water:
Henry LC: 1.14E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8.223E+005 hours (3.426E+004 days)
Half-Life from Model Lake : 8.971E+006 hours (3.738E+005 days)
Removal In Wastewater Treatment:
Total removal: 36.33 percent
Total biodegradation: 0.37 percent
Total sludge adsorption: 35.96 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 0.0205 12.8 1000
Water 19.2 360 1000
Soil 80.7 720 1000
Sediment 0.122 3.24e+003 0
Persistence Time: 740 hr