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CAS Num: 000101-85-9
SMILES : OCC(=Cc(cccc1)c1)CCCCC
CHEM : 1-Heptanol, 2-(phenylmethylene)-
MOL FOR: C14 H20 O1
MOL WT : 204.31
------------------------------ 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) = 4.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 321.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 50.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.96E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00261 (Modified Grain method)
Subcooled liquid VP: 3.36E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00448 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 25.72
log Kow used: 4.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 38.66 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 : 7.71E-007 atm-m3/mole (7.81E-002 Pa-m3/mole)
Group Method: 6.14E-007 atm-m3/mole (6.23E-002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.049E-007 atm-m3/mole (2.076E-002 Pa-m3/mole)
VP: 1.96E-005 mm Hg (source: MPBPVP)
WS: 25.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.35 (KowWin est)
Log Kaw used: -4.501 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.851
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0455
Biowin2 (Non-Linear Model) : 0.9924
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2280 (weeks )
Biowin4 (Primary Survey Model) : 3.9564 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5602
Biowin6 (MITI Non-Linear Model): 0.6053
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3690
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00448 Pa (3.36E-005 mm Hg)
Log Koa (Koawin est ): 8.851
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00067
Octanol/air (Koa) model: 0.000174
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0236
Mackay model : 0.0508
Octanol/air (Koa) model: 0.0137
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 97.4332 E-12 cm3/molecule-sec
Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.317 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.599 Min
Fraction sorbed to airborne particulates (phi):
0.0372 (Junge-Pankow, Mackay avg)
0.0137 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1320 L/kg (MCI method)
Log Koc: 3.121 (MCI method)
Koc : 831.3 L/kg (Kow method)
Log Koc: 2.920 (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 = 2.284 (BCF = 192.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0157 days (HL = 1.037 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.566 (BCF = 368.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.567 (BAF = 368.9)
log Kow used: 4.35 (estimated)
Volatilization from Water:
Henry LC: 6.14E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1364 hours (56.85 days)
Half-Life from Model Lake : 1.5E+004 hours (625.2 days)
Removal In Wastewater Treatment:
Total removal: 47.98 percent
Total biodegradation: 0.46 percent
Total sludge adsorption: 47.51 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0287 0.277 1000
Water 24.7 360 1000
Soil 74.2 720 1000
Sediment 1.11 3.24e+003 0
Persistence Time: 463 hr