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CAS Number: 3732-61-4
SMILES : CC(C)(C)C(C)(C=C)O
CHEM :
MOL FOR: C8 H16 O1
MOL WT : 128.22
------------------------------ 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) = 2.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 140.03 (Adapted Stein & Brown method)
Melting Pt (deg C): -30.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.35 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 314 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2460
log Kow used: 2.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4732.9 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 : 2.31E-005 atm-m3/mole (2.34E+000 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: 1.612E-004 atm-m3/mole (1.633E+001 Pa-m3/mole)
VP: 2.35 mm Hg (source: MPBPVP)
WS: 2.46E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.45 (KowWin est)
Log Kaw used: -3.025 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.475
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3186
Biowin2 (Non-Linear Model) : 0.0946
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4916 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3559 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4861
Biowin6 (MITI Non-Linear Model): 0.4466
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3712
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): 283 Pa (2.12 mm Hg)
Log Koa (Koawin est ): 5.475
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.06E-008
Octanol/air (Koa) model: 7.33E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.83E-007
Mackay model : 8.49E-007
Octanol/air (Koa) model: 5.86E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.4586 E-12 cm3/molecule-sec
Half-Life = 0.390 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.674 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):
6.16E-007 (Junge-Pankow, Mackay avg)
5.86E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 18.55 L/kg (MCI method)
Log Koc: 1.268 (MCI method)
Koc : 73.93 L/kg (Kow method)
Log Koc: 1.869 (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 = 1.281 (BCF = 19.12 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4337 days (HL = 0.3683 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.392 (BCF = 24.67)
Log BAF Arnot-Gobas method (upper trophic) = 1.392 (BAF = 24.67)
log Kow used: 2.45 (estimated)
Volatilization from Water:
Henry LC: 2.31E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 29.86 hours (1.244 days)
Half-Life from Model Lake : 420.6 hours (17.53 days)
Removal In Wastewater Treatment:
Total removal: 4.18 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.84 percent
Total to Air: 1.25 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.845 8.82 1000
Water 38.3 900 1000
Soil 60.7 1.8e+003 1000
Sediment 0.107 8.1e+003 0
Persistence Time: 602 hr