SMILES : OC(C=C(CCC=C(C)C)C)C
CHEM : 3,7-Nonadien-2-ol, 4,8-dimethyl-
CAS NUM: 067845-50-5
MOL FOR: C11 H20 O1
MOL WT : 168.28
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 3.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 241.21 (Adapted Stein & Brown method)
Melting Pt (deg C): -12.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00572 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 97.04
log Kow used: 3.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 537.58 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.82E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.305E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.89 (KowWin est)
Log Kaw used: -2.495 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.385
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8262
Biowin2 (Non-Linear Model) : 0.8503
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9873 (weeks )
Biowin4 (Primary Survey Model) : 3.7344 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4348
Biowin6 (MITI Non-Linear Model): 0.3931
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3896
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): 0.725 Pa (0.00544 mm Hg)
Log Koa (Koawin est ): 6.385
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.14E-006
Octanol/air (Koa) model: 5.96E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000149
Mackay model : 0.000331
Octanol/air (Koa) model: 4.77E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 183.6029 E-12 cm3/molecule-sec
Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.699 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.00024 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 109.4
Log Koc: 2.039
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.293 (BCF = 196.5)
log Kow used: 3.89 (estimated)
Volatilization from Water:
Henry LC: 7.82E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 18.36 hours
Half-Life from Model Lake : 229.2 hours (9.549 days)
Removal In Wastewater Treatment:
Total removal: 27.84 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 24.63 percent
Total to Air: 2.94 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0328 0.26 1000
Water 21.1 360 1000
Soil 76.8 720 1000
Sediment 2.12 3.24e+003 0
Persistence Time: 447 hr