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CAS Number: 19889-92-0
SMILES : CC(=C)C(C=C)C=C(C)CO
CHEM : (2E)-4-ethenyl-2,5-dimethylhexa-2,5-dien-1-ol
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 220.28 (Adapted Stein & Brown method)
Melting Pt (deg C): -23.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0213 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.84 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 338
log Kow used: 3.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 810.46 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.72E-005 atm-m3/mole (3.77E+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: 1.262E-005 atm-m3/mole (1.279E+000 Pa-m3/mole)
VP: 0.0213 mm Hg (source: MPBPVP)
WS: 338 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.34 (KowWin est)
Log Kaw used: -2.818 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.158
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8338
Biowin2 (Non-Linear Model) : 0.8770
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0227 (weeks )
Biowin4 (Primary Survey Model) : 3.7575 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4571
Biowin6 (MITI Non-Linear Model): 0.4193
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2287
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): 2.61 Pa (0.0196 mm Hg)
Log Koa (Koawin est ): 6.158
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.15E-006
Octanol/air (Koa) model: 3.53E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.15E-005
Mackay model : 9.18E-005
Octanol/air (Koa) model: 2.83E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 170.2210 E-12 cm3/molecule-sec
Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.754 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 45.400002 E-17 cm3/molecule-sec
Half-Life = 0.025 Days (at 7E11 mol/cm3)
Half-Life = 36.349 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
6.66E-005 (Junge-Pankow, Mackay avg)
2.83E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 88.53 L/kg (MCI method)
Log Koc: 1.947 (MCI method)
Koc : 229.7 L/kg (Kow method)
Log Koc: 2.361 (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 = 1.870 (BCF = 74.11 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0466 days (HL = 0.8982 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.155 (BCF = 142.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.155 (BAF = 142.9)
log Kow used: 3.34 (estimated)
Volatilization from Water:
Henry LC: 3.72E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 20.68 hours
Half-Life from Model Lake : 329 hours (13.71 days)
Removal In Wastewater Treatment:
Total removal: 11.58 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.62 percent
Total to Air: 1.81 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0607 0.432 1000
Water 27.7 360 1000
Soil 72.1 720 1000
Sediment 0.15 3.24e+003 0
Persistence Time: 403 hr