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CAS Num: 008006-99-3
SMILES : CC12OOC(CC2)(C(C)C)C=C1
CHEM : Oils, chenopodium
MOL FOR: C10 H16 O2
MOL WT : 168.24
------------------------------ 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) = 3.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 196.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.611 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 81.4 (Mean VP of Antoine & Grain methods)
MP (exp database): 3.3 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 55.5
log Kow used: 3.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 27.367 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Peroxy Acids
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.60E-003 atm-m3/mole (3.65E+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: 2.437E-003 atm-m3/mole (2.469E+002 Pa-m3/mole)
VP: 0.611 mm Hg (source: MPBPVP)
WS: 55.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.57 (KowWin est)
Log Kaw used: -0.832 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.402
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2996
Biowin2 (Non-Linear Model) : 0.0559
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4031 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2981 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3493
Biowin6 (MITI Non-Linear Model): 0.2603
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6240
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): 74.7 Pa (0.56 mm Hg)
Log Koa (Koawin est ): 4.402
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.02E-008
Octanol/air (Koa) model: 6.19E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.45E-006
Mackay model : 3.21E-006
Octanol/air (Koa) model: 4.96E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 62.1141 E-12 cm3/molecule-sec
Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.066 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
2.33E-006 (Junge-Pankow, Mackay avg)
4.96E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3167 L/kg (MCI method)
Log Koc: 3.501 (MCI method)
Koc : 1253 L/kg (Kow method)
Log Koc: 3.098 (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 = 2.026 (BCF = 106.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1153 days (HL = 1.304 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.362 (BCF = 230.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.362 (BAF = 230.2)
log Kow used: 3.57 (estimated)
Volatilization from Water:
Henry LC: 0.0036 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.535 hours
Half-Life from Model Lake : 125.5 hours (5.229 days)
Removal In Wastewater Treatment:
Total removal: 62.85 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 10.74 percent
Total to Air: 52.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.517 4.03 1000
Water 12.1 900 1000
Soil 85.2 1.8e+003 1000
Sediment 2.19 8.1e+003 0
Persistence Time: 673 hr