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CAS Number: 13741-21-4
SMILES : CC(C)(C=CCC(C)(C=C)O)O
CHEM :
MOL FOR: C10 H18 O2
MOL WT : 170.25
------------------------------ 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) = 2.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 245.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 39.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0019 (Modified Grain method)
VP (Pa, 25 deg C) : 0.253 (Modified Grain method)
Subcooled liquid VP: 0.00256 mm Hg (25 deg C, Mod-Grain method)
: 0.341 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 884.6
log Kow used: 2.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 28482 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.27E-007 atm-m3/mole (8.37E-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: 4.811E-007 atm-m3/mole (4.875E-002 Pa-m3/mole)
VP: 0.0019 mm Hg (source: MPBPVP)
WS: 885 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.16 (KowWin est)
Log Kaw used: -4.471 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.631
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2986
Biowin2 (Non-Linear Model) : 0.0544
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3987 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2952 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4225
Biowin6 (MITI Non-Linear Model): 0.2767
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4127
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): 0.341 Pa (0.00256 mm Hg)
Log Koa (Koawin est ): 6.631
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.79E-006
Octanol/air (Koa) model: 1.05E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000317
Mackay model : 0.000703
Octanol/air (Koa) model: 8.4E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 88.0796 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 95.6796 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.457 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.341 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.743750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.541 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 20.955 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.00051 (Junge-Pankow, Mackay avg)
8.4E-005 (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 : 19.81 L/kg (Kow method)
Log Koc: 1.297 (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 = 1.089 (BCF = 12.28 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6543 days (HL = 0.2217 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.111 (BCF = 12.9)
Log BAF Arnot-Gobas method (upper trophic) = 1.111 (BAF = 12.9)
log Kow used: 2.16 (estimated)
Volatilization from Water:
Henry LC: 8.27E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 925.1 hours (38.54 days)
Half-Life from Model Lake : 1.02E+004 hours (425 days)
Removal In Wastewater Treatment:
Total removal: 2.47 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.32 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.213 2.7 1000
Water 43.8 900 1000
Soil 55.9 1.8e+003 1000
Sediment 0.105 8.1e+003 0
Persistence Time: 642 hr