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CAS Num: 068648-39-5
SMILES : O=C(O)C(CC(=O)(O))(O)CC(=O)(O)
CHEM : Oils, lemon, terpene-free
MOL WT : 192.13
------------------------------ 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) = -1.67
Log Kow (Exper. database match) = -1.64
Exper. Ref: AVDEEF,A (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 407.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 169.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.64E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 7.52E-007 (Modified Grain method)
MP (exp database): 153 deg C
VP (exp database): 1.66E-08 mm Hg (2.21E-006 Pa) at 25 deg C
Subcooled liquid VP: 3.06E-007 mm Hg (25 deg C, exp database VP )
: 4.08E-005 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.64 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 5.92e+005 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.33E-018 atm-m3/mole (8.44E-013 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 4.33E-14 atm-m3/mole (4.39E-009 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: 1.426E-015 atm-m3/mole (1.445E-010 Pa-m3/mole)
VP: 5.64E-009 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.64 (exp database)
Log Kaw used: -11.752 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.112
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6902
Biowin2 (Non-Linear Model) : 0.6193
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.6563 (days-weeks )
Biowin4 (Primary Survey Model) : 4.5738 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8505
Biowin6 (MITI Non-Linear Model): 0.8377
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1142
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): 4.08E-005 Pa (3.06E-007 mm Hg)
Log Koa (Koawin est ): 10.112
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0735
Octanol/air (Koa) model: 0.00318
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.726
Mackay model : 0.855
Octanol/air (Koa) model: 0.203
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.0238 E-12 cm3/molecule-sec
Half-Life = 1.523 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.274 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.791 (Junge-Pankow, Mackay avg)
0.203 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 0.06873 L/kg (Kow method)
Log Koc: -1.163 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6429 days (HL = 0.02275 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8942)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8942)
log Kow used: -1.64 (expkow database)
Volatilization from Water:
Henry LC: 4.33E-014 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.874E+010 hours (7.809E+008 days)
Half-Life from Model Lake : 2.045E+011 hours (8.519E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 9.95e-006 36.6 1000
Water 28.1 208 1000
Soil 71.8 416 1000
Sediment 0.0592 1.87e+003 0
Persistence Time: 414 hr