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CAS Number: 105-64-6
SMILES : O=C(OC(C)C)OOC(=O)OC(C)C
CHEM : Peroxydicarbonic acid, bis(1-methylethyl) ester
MOL FOR: C8 H14 O6
MOL WT : 206.20
------------------------------ 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) = 2.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 282.97 (Adapted Stein & Brown method)
Melting Pt (deg C): -4.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0048 (Modified Grain method)
VP (Pa, 25 deg C) : 0.639 (Modified Grain method)
MP (exp database): 10 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 706.4
log Kow used: 2.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9065.1 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Peroxy Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.51E-003 atm-m3/mole (3.56E+002 Pa-m3/mole)
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: 1.844E-006 atm-m3/mole (1.868E-001 Pa-m3/mole)
VP: 0.0048 mm Hg (source: MPBPVP)
WS: 706 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.06 (KowWin est)
Log Kaw used: -0.843 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.903
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6494
Biowin2 (Non-Linear Model) : 0.5202
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7435 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5502 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0010
Biowin6 (MITI Non-Linear Model): 0.0280
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1861
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.64 Pa (0.0048 mm Hg)
Log Koa (Koawin est ): 2.903
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.69E-006
Octanol/air (Koa) model: 1.96E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000169
Mackay model : 0.000375
Octanol/air (Koa) model: 1.57E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.8771 E-12 cm3/molecule-sec
Half-Life = 1.555 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.664 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000272 (Junge-Pankow, Mackay avg)
1.57E-008 (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 : 40.36 L/kg (Kow method)
Log Koc: 1.606 (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 = 1.027 (BCF = 10.64 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8344 days (HL = 0.1464 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.995 (BCF = 9.894)
Log BAF Arnot-Gobas method (upper trophic) = 0.995 (BAF = 9.894)
log Kow used: 2.06 (estimated)
Volatilization from Water:
Henry LC: 0.00351 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.705 hours
Half-Life from Model Lake : 139 hours (5.792 days)
Removal In Wastewater Treatment:
Total removal: 58.80 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 1.23 percent
Total to Air: 57.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 23.7 37.3 1000
Water 66 900 1000
Soil 10.2 1.8e+003 1000
Sediment 0.157 8.1e+003 0
Persistence Time: 125 hr